4-Heptadeca-1,3,5-trienylbenzene-1,2-diol

Details

• Internal ID: 7b0aec80-c9ef-47b0-bdab-4245d03a4442
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 4-heptadeca-1,3,5-trienylbenzene-1,2-diol
• InChI: InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(24)23(25)20-21/h12-20,24-25H,2-11H2,1H3
• InChI Key: MDJPKTDPYFPXRA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.6010	60.10%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7048	70.48%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5616	56.16%
P-glycoprotein inhibitior	-	0.5962	59.62%
P-glycoprotein substrate	-	0.8843	88.43%
CYP3A4 substrate	-	0.5972	59.72%
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	+	0.5330	53.30%
CYP inhibitory promiscuity	+	0.5514	55.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	+	0.4492	44.92%
Eye irritation	+	0.6773	67.73%
Skin irritation	+	0.6584	65.84%
Skin corrosion	+	0.5707	57.07%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7443	74.43%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5122	51.22%
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	-	0.7564	75.64%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.8894	88.94%
Androgen receptor binding	+	0.8966	89.66%
Thyroid receptor binding	+	0.6914	69.14%
Glucocorticoid receptor binding	+	0.6808	68.08%
Aromatase binding	+	0.7826	78.26%
PPAR gamma	+	0.9073	90.73%
Honey bee toxicity	-	0.9828	98.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.8966	89.66%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.59%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.19%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.18%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.88%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.59%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.35%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.33%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.44%	80.78%
CHEMBL3194	P02766	Transthyretin	80.73%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.36%	89.62%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 86119190
• LOTUS: LTS0264530
• wikiData: Q105161797