PCIDB

KNApSAcK Metabolite C00002740

Metabolite

KNApSAcK Entry

id C00002740
Name Estragol / Esdragol / Estragole
CAS RN 140-67-0
Standard InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
Standard InChI (Main Layer) InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

Cluster

Phytochemical cluster No. 6
KCF-S cluster No. 3933

Link

ChEMBL

By standard InChI CHEMBL470671
By standard InChI Main Layer CHEMBL470671

KEGG

By LinkDB C10452

CTD

By CAS RN C007633

Human Protein / Gene in interaction

10 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P04637 Cellular tumor antigen p53 Transcription Factor CHEMBL470671 CHEMBL1613995 (1)
7 / 44
Q16637 Survival motor neuron protein Unclassified protein CHEMBL470671 CHEMBL1613842 (1)
4 / 2
P16473 Thyrotropin receptor Glycohormone receptor CHEMBL470671 CHEMBL1614281 (1) CHEMBL1614361 (1)
3 / 2
P00352 Retinal dehydrogenase 1 Enzyme CHEMBL470671 CHEMBL1614458 (1)
0 / 0
P83916 Chromobox protein homolog 1 Unclassified protein CHEMBL470671 CHEMBL1794401 (1)
0 / 0
P18054 Arachidonate 12-lipoxygenase, 12S-type Enzyme CHEMBL470671 CHEMBL1614252 (1)
2 / 0
P16050 Arachidonate 15-lipoxygenase Enzyme CHEMBL470671 CHEMBL1614240 (1)
0 / 0
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL470671 CHEMBL1614108 (1) CHEMBL1613886 (1)
0 / 1
Q13951 Core-binding factor subunit beta Unclassified protein CHEMBL470671 CHEMBL1613933 (1)
0 / 1
Q01196 Runt-related transcription factor 1 Unclassified protein CHEMBL470671 CHEMBL1613933 (1)
1 / 6

CTD interaction (3)

compound gene gene name gene description interaction interaction type form reference
pmid
C007633 1544 CYP1A2
CP12
P3-450
P450(PA)
cytochrome P450, family 1, subfamily A, polypeptide 2 (EC:1.14.14.1) CYP1A2 protein results in increased hydroxylation of estragole increases hydroxylation
protein 19920071
C007633 1548 CYP2A6
CPA6
CYP2A
CYP2A3
CYPIIA6
P450C2A
P450PB
cytochrome P450, family 2, subfamily A, polypeptide 6 (EC:1.14.14.1) CYP2A6 protein results in increased hydroxylation of estragole increases hydroxylation
protein 19920071
C007633 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) CYP2E1 protein results in increased hydroxylation of estragole increases hydroxylation
protein 19920071

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (16)

OMIM preferred title UniProt
#202300 Adrenocortical carcinoma, hereditary; adcc P04637
#614740 Basal cell carcinoma, susceptibility to, 7; bcc7 P04637
#114500 Colorectal cancer; crc P18054
#133239 Esophageal cancer P04637
P18054
#603373 Hyperthyroidism, familial gestational P16473
#609152 Hyperthyroidism, nonautoimmune P16473
#275200 Hypothyroidism, congenital, nongoitrous, 1; chng1 P16473
#151623 Li-fraumeni syndrome 1; lfs1 P04637
#211980 Lung cancer P04637
#260500 Papilloma of choroid plexus; cpp P04637
#601399 Platelet disorder, familial, with associated myeloid malignancy Q01196
#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
#275355 Squamous cell carcinoma, head and neck; hnscc P04637

KEGG DISEASE (43)

KEGG disease name UniProt
H00004 Chronic myeloid leukemia (CML) P04637 (related)
Q01196 (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)
H00250 Congenital nongoitrous hypothyroidism (CHNG) P16473 (related)
H01269 Congenital hyperthyroidism P16473 (related)
H00001 Acute lymphoblastic leukemia (ALL) (precursor B lymphoblastic leukemia) Q01196 (related)
Q01196 (marker)
H00003 Acute myeloid leukemia (AML) Q01196 (related)
Q01196 (marker)
Q13951 (marker)
H00978 Thrombocytopenia (THC) Q01196 (related)
H00455 Spinal muscular atrophy (SMA) Q16637 (related)
Q16637 (related)

Diseases related to CTD interactions

5 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D001919 C007633 Bradycardia marker/mechanism
16325210
D006528 C007633 Carcinoma, Hepatocellular marker/mechanism
20226806
D007022 C007633 Hypotension marker/mechanism
16325210
D008113 C007633 Liver Neoplasms marker/mechanism
6825084
20144636
D008114 C007633 Liver Neoplasms, Experimental marker/mechanism
20004213