PCIDB

KNApSAcK Metabolite C00002101

Metabolite

KNApSAcK Entry

id C00002101
Name Monocrotaline
CAS RN 315-22-0
Standard InChI InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
Standard InChI (Main Layer) InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

Cluster

Phytochemical cluster No. 2
KCF-S cluster No. 1066

Link

ChEMBL

By standard InChI CHEMBL521035
By standard InChI Main Layer CHEMBL37252 CHEMBL521035 CHEMBL1364165 CHEMBL1997093 CHEMBL2134902 CHEMBL2357897 CHEMBL2360560

KEGG

By LinkDB C10350

CTD

By CAS RN D016686

Human Protein / Gene in interaction

8 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL1364165 CHEMBL1741321 (1)
1 / 0
P04637 Cellular tumor antigen p53 Transcription Factor CHEMBL521035 CHEMBL2114895 (1)
7 / 44
P10828 Thyroid hormone receptor beta NR1A2 CHEMBL521035 CHEMBL1794399 (1) CHEMBL1794561 (1)
3 / 1
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL1364165 CHEMBL1741325 (1)
0 / 1
O75496 Geminin Unclassified protein CHEMBL521035 CHEMBL2134902 CHEMBL2114843 (1) CHEMBL2114780 (1)
0 / 0
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL1364165 CHEMBL1741322 (1)
0 / 0
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL1364165 CHEMBL1741323 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL1364165 CHEMBL1741324 (1)
0 / 1

CTD interaction (4)

compound gene gene name gene description interaction interaction type form reference
pmid
D016686 1557 CYP2C19
CPCJ
CYP2C
P450C2C
P450IIC19
cytochrome P450, family 2, subfamily C, polypeptide 19 (EC:1.14.13.48 1.14.13.49 1.14.13.80) CYP2C19 protein results in increased metabolism of and results in increased activity of Monocrotaline increases activity
/ increases metabolic processing
protein 19818743
D016686 1576 CYP3A4
CP33
CP34
CYP3A
CYP3A3
CYPIIIA3
CYPIIIA4
HLP
NF-25
P450C3
P450PCN1
cytochrome P450, family 3, subfamily A, polypeptide 4 (EC:1.14.13.67 1.14.13.97 1.14.13.32 1.14.13.157) CYP3A4 protein results in increased metabolism of and results in increased activity of Monocrotaline increases activity
/ increases metabolic processing
protein 19818743
D016686 6532 SLC6A4
5-HTT
5-HTTLPR
5HTT
HTT
OCD1
SERT
SERT1
hSERT
solute carrier family 6 (neurotransmitter transporter), member 4 Monocrotaline results in increased expression of SLC6A4 mRNA increases expression
mRNA 17042913
D016686 6532 SLC6A4
5-HTT
5-HTTLPR
5HTT
HTT
OCD1
SERT
SERT1
hSERT
solute carrier family 6 (neurotransmitter transporter), member 4 Sertraline inhibits the reaction [Monocrotaline results in increased expression of SLC6A4 mRNA] decreases reaction
/ increases expression
mRNA 17042913

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (12)

OMIM preferred title UniProt
#202300 Adrenocortical carcinoma, hereditary; adcc P04637
#614740 Basal cell carcinoma, susceptibility to, 7; bcc7 P04637
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#133239 Esophageal cancer P04637
#151623 Li-fraumeni syndrome 1; lfs1 P04637
#211980 Lung cancer P04637
#260500 Papilloma of choroid plexus; cpp P04637
#275355 Squamous cell carcinoma, head and neck; hnscc P04637
#188570 Thyroid hormone resistance, generalized, autosomal dominant; grth P10828
#274300 Thyroid hormone resistance, generalized, autosomal recessive; grth P10828
#145650 Thyroid hormone resistance, selective pituitary; prth P10828

KEGG DISEASE (40)

KEGG disease name UniProt
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)
H00033 Adrenal carcinoma 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)
H00249 Thyroid hormone resistance syndrome P10828 (related)
H01205 Coumarin resistance P11712 (related)
H01171 Poor drug metabolism (PM) P33261 (related)

Diseases related to CTD interactions

13 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D002100 D016686 Cachexia marker/mechanism
18801959
D006332 D016686 Cardiomegaly marker/mechanism
18801959
21619414
D056486 D016686 Drug-Induced Liver Injury marker/mechanism
21224054
21279329
D006333 D016686 Heart Failure marker/mechanism
19650993
D006501 D016686 Hepatic Encephalopathy marker/mechanism
21224054
D006504 D016686 Hepatic Veno-Occlusive Disease marker/mechanism
19387321
D006976 D016686 Hypertension, Pulmonary marker/mechanism
8430429
8822237
12963647
14555814
14726295
16936438
17042913
17179254
17575010
18373958
19298536
20508210
20522807
20967148
21619414
22005303
22022327
22146233
22815866
D006984 D016686 Hypertrophy marker/mechanism
17575010
D017380 D016686 Hypertrophy, Right Ventricular marker/mechanism
8822237
12963647
14555814
19650993
22022327
22146233
D007674 D016686 Kidney Diseases marker/mechanism
19761811
21327618
D047508 D016686 Massive Hepatic Necrosis marker/mechanism
21224054
D018497 D016686 Ventricular Dysfunction, Right marker/mechanism
19650993
22815866
D020257 D016686 Ventricular Remodeling marker/mechanism
22146233