PCIDB

KNApSAcK Metabolite C00025313

Metabolite

KNApSAcK Entry

id C00025313
Name Isotetrandrine / Isosinomenine A / O-Methylberbamine / O,O-Dimethylobamegine / O,O'-Dimethylobamegine / O,O-Dimethylstepholine / O,O'-Dimethylstepholine
CAS RN 477-57-6
Standard InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
Standard InChI (Main Layer) InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3

Cluster

Phytochemical cluster No. 4
KCF-S cluster No. 10

Link

ChEMBL

By standard InChI CHEMBL449690
By standard InChI Main Layer CHEMBL176045 CHEMBL367260 CHEMBL445477 CHEMBL449690 CHEMBL504958 CHEMBL504757

KEGG

By LinkDB C17060

CTD

By CAS RN

Human Protein / Gene in interaction

26 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL449690 CHEMBL1741321 (1)
1 / 0
P04637 Cellular tumor antigen p53 Transcription Factor CHEMBL176045 CHEMBL1613992 (1)
7 / 44
Q16637 Survival motor neuron protein Unclassified protein CHEMBL176045 CHEMBL1613842 (1)
4 / 2
Q9UIF8 Bromodomain adjacent to zinc finger domain protein 2B Unclassified protein CHEMBL449690 CHEMBL1738312 (1)
0 / 0
Q99700 Ataxin-2 Unclassified protein CHEMBL176045 CHEMBL449690 CHEMBL2114784 (3)
1 / 1
Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Enzyme CHEMBL449690 CHEMBL1794585 (1)
0 / 0
O75604 Ubiquitin carboxyl-terminal hydrolase 2 Enzyme CHEMBL367260 CHEMBL449690 CHEMBL1614331 (2)
0 / 0
P08183 Multidrug resistance protein 1 drug CHEMBL176045 CHEMBL2077436 (1) CHEMBL2075291 (1)
1 / 0
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL449690 CHEMBL1741325 (1)
0 / 1
O15296 Arachidonate 15-lipoxygenase B Enzyme CHEMBL176045 CHEMBL367260 CHEMBL449690 CHEMBL1613800 (3)
0 / 0
P39748 Flap endonuclease 1 Enzyme CHEMBL176045 CHEMBL1794486 (1)
0 / 0
P84022 Mothers against decapentaplegic homolog 3 Unclassified protein CHEMBL176045 CHEMBL1794584 (2)
2 / 0
O75496 Geminin Unclassified protein CHEMBL176045 CHEMBL449690 CHEMBL2114843 (2) CHEMBL2114780 (2)
0 / 0
P43220 Glucagon-like peptide 1 receptor Glucagon-like peptide receptor CHEMBL176045 CHEMBL449690 CHEMBL2114788 (2)
0 / 0
Q9HC16 DNA dC->dU-editing enzyme APOBEC-3G Enzyme CHEMBL176045 CHEMBL1794342 (1)
0 / 0
P06280 Alpha-galactosidase A Enzyme CHEMBL176045 CHEMBL1614369 (1)
1 / 1
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL449690 CHEMBL1741322 (1)
0 / 0
Q96QE3 ATPase family AAA domain-containing protein 5 Unclassified protein CHEMBL176045 CHEMBL1738317 (1)
0 / 0
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL449690 CHEMBL1741323 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL449690 CHEMBL1741324 (1)
0 / 1
Q9UNA4 DNA polymerase iota Enzyme CHEMBL176045 CHEMBL449690 CHEMBL1794483 (2)
0 / 0
O75164 Lysine-specific demethylase 4A Enzyme CHEMBL176045 CHEMBL449690 CHEMBL1737991 (2)
0 / 0
Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 Enzyme CHEMBL176045 CHEMBL367260 CHEMBL1614364 (3)
1 / 1
O75874 Isocitrate dehydrogenase [NADP] cytoplasmic Enzyme CHEMBL176045 CHEMBL2354311 (1)
1 / 0
O00255 Menin Unclassified protein CHEMBL176045 CHEMBL367260 CHEMBL1614257 (1) CHEMBL1614531 (1)
2 / 5
Q03164 Histone-lysine N-methyltransferase 2A Enzyme CHEMBL176045 CHEMBL367260 CHEMBL1614257 (1) CHEMBL1614531 (1)
1 / 3

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (23)

OMIM preferred title UniProt
#202300 Adrenocortical carcinoma, hereditary; adcc P04637
#614740 Basal cell carcinoma, susceptibility to, 7; bcc7 P04637
#114500 Colorectal cancer; crc P84022
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#133239 Esophageal cancer P04637
#301500 Fabry disease P06280
#137800 Glioma susceptibility 1; glm1 O75874
#605130 Hairy elbows, short stature, facial dysmorphism, and developmental delay Q03164
#145000 Hyperparathyroidism 1; hrpt1 O00255
#612244 Inflammatory bowel disease 13; ibd13 P08183
#151623 Li-fraumeni syndrome 1; lfs1 P04637
#613795 Loeys-dietz syndrome, type 3; lds3 P84022
#211980 Lung cancer P04637
#131100 Multiple endocrine neoplasia, type i; men1 O00255
#260500 Papilloma of choroid plexus; cpp P04637
#253300 Spinal muscular atrophy, type i; sma1 Q16637
#253550 Spinal muscular atrophy, type ii; sma2 Q16637
#253400 Spinal muscular atrophy, type iii; sma3 Q16637
#271150 Spinal muscular atrophy, type iv; sma4 Q16637
#183090 Spinocerebellar ataxia 2; sca2 Q99700
#607250 Spinocerebellar ataxia, autosomal recessive, with axonal neuropathy; scan1 Q9NUW8
#275355 Squamous cell carcinoma, head and neck; hnscc P04637

KEGG DISEASE (48)

KEGG disease name UniProt
H00033 Adrenal carcinoma O00255 (related)
P04637 (related)
H00034 Carcinoid O00255 (related)
H00045 Malignant islet cell carcinoma O00255 (related)
H00246 Primary hyperparathyroidism O00255 (related)
H01102 Pituitary adenomas O00255 (related)
H00004 Chronic myeloid leukemia (CML) P04637 (related)
H00005 Chronic lymphocytic leukemia (CLL) P04637 (related)
H00006 Hairy-cell leukemia P04637 (related)
H00008 Burkitt lymphoma P04637 (related)
H00009 Adult T-cell leukemia P04637 (related)
H00010 Multiple myeloma P04637 (related)
H00013 Small cell lung cancer P04637 (related)
H00014 Non-small cell lung cancer P04637 (related)
H00015 Malignant pleural mesothelioma P04637 (related)
H00016 Oral cancer P04637 (related)
P04637 (marker)
H00017 Esophageal cancer P04637 (related)
P04637 (marker)
H00018 Gastric cancer P04637 (related)
H00019 Pancreatic cancer P04637 (related)
P04637 (marker)
H00020 Colorectal cancer P04637 (related)
P04637 (marker)
H00022 Bladder cancer P04637 (related)
H00025 Penile cancer P04637 (related)
P04637 (marker)
H00026 Endometrial Cancer P04637 (related)
H00027 Ovarian cancer P04637 (related)
H00028 Choriocarcinoma P04637 (related)
H00029 Vulvar cancer P04637 (related)
H00031 Breast cancer P04637 (related)
H00032 Thyroid cancer P04637 (related)
H00036 Osteosarcoma P04637 (related)
P08684 (marker)
H00038 Malignant melanoma P04637 (related)
H00039 Basal cell carcinoma P04637 (related)
H00040 Squamous cell carcinoma P04637 (related)
H00041 Kaposi's sarcoma P04637 (related)
H00042 Glioma P04637 (related)
P04637 (marker)
H00044 Cancer of the anal canal P04637 (related)
H00046 Cholangiocarcinoma P04637 (related)
H00047 Gallbladder cancer P04637 (related)
H00048 Hepatocellular carcinoma P04637 (related)
H00055 Laryngeal cancer P04637 (related)
P04637 (marker)
H00881 Li-Fraumeni syndrome P04637 (related)
H01007 Choroid plexus papilloma P04637 (related)
H00021 Renal cell carcinoma P04637 (marker)
H00125 Fabry disease P06280 (related)
H01205 Coumarin resistance P11712 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00001 Acute lymphoblastic leukemia (ALL) (precursor B lymphoblastic leukemia) Q03164 (related)
Q03164 (marker)
H00002 Acute lymphoblastic leukemia (ALL) (precursor T lymphoblastic leukemia) Q03164 (related)
H00455 Spinal muscular atrophy (SMA) Q16637 (related)
Q16637 (related)
H00063 Spinocerebellar ataxia (SCA) Q99700 (related)
Q9NUW8 (related)