3-Heptadecadienyl pyrocatechol

Details

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Internal ID d9a9259d-9de3-4a42-8bee-a66c653da33a
Taxonomy Benzenoids > Phenols > Benzenediols > Catechols
IUPAC Name 3-heptadeca-1,3-dienylbenzene-1,2-diol
SMILES (Canonical) CCCCCCCCCCCCCC=CC=CC1=C(C(=CC=C1)O)O
SMILES (Isomeric) CCCCCCCCCCCCCC=CC=CC1=C(C(=CC=C1)O)O
InChI InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h14-20,24-25H,2-13H2,1H3
InChI Key FUOWEJHSBRKZIE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O2
Molecular Weight 344.50 g/mol
Exact Mass 344.271530387 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.30
Atomic LogP (AlogP) 7.37
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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76607-95-9
3-Heptadecadienyl-1,2-catechol
3-n-heptadecadienylcatechol
DTXSID50997936
1,2-Benzenediol, 3-(heptadecadienyl)-
3-(Heptadeca-1,3-dien-1-yl)benzene-1,2-diol

2D Structure

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2D Structure of 3-Heptadecadienyl pyrocatechol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.5265 52.65%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7048 70.48%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.6792 67.92%
P-glycoprotein substrate - 0.7489 74.89%
CYP3A4 substrate - 0.5549 55.49%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.7034 70.34%
CYP3A4 inhibition - 0.7350 73.50%
CYP2C9 inhibition - 0.7357 73.57%
CYP2C19 inhibition - 0.5908 59.08%
CYP2D6 inhibition - 0.8188 81.88%
CYP1A2 inhibition + 0.6414 64.14%
CYP2C8 inhibition + 0.4862 48.62%
CYP inhibitory promiscuity + 0.5514 55.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5917 59.17%
Eye corrosion + 0.4492 44.92%
Eye irritation + 0.6961 69.61%
Skin irritation + 0.6584 65.84%
Skin corrosion + 0.5707 57.07%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7823 78.23%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.5210 52.10%
skin sensitisation + 0.9259 92.59%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.5608 56.08%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity - 0.6980 69.80%
Acute Oral Toxicity (c) III 0.8598 85.98%
Estrogen receptor binding + 0.8659 86.59%
Androgen receptor binding + 0.5604 56.04%
Thyroid receptor binding + 0.7686 76.86%
Glucocorticoid receptor binding + 0.5967 59.67%
Aromatase binding + 0.7254 72.54%
PPAR gamma + 0.8193 81.93%
Honey bee toxicity - 0.9908 99.08%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.8166 81.66%
Fish aquatic toxicity + 0.9960 99.60%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.58% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.35% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.68% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.18% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.19% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.59% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.64% 93.99%
CHEMBL1907 P15144 Aminopeptidase N 84.81% 93.31%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 82.30% 98.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.87% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.79% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 80.75% 91.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Toxicodendron succedaneum

Cross-Links

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PubChem 131273
NPASS NPC102668