obliquol B

Details

• Internal ID: 9e13ec64-a00f-4963-8aa0-357fdf9001fa
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 4-[(E)-tetradec-4-enyl]benzene-1,2-diol
• SMILES (Canonical): CCCCCCCCCC=CCCCC1=CC(=C(C=C1)O)O
• SMILES (Isomeric): CCCCCCCCC/C=C/CCCC1=CC(=C(C=C1)O)O
• InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21)20(22)17-18/h10-11,15-17,21-22H,2-9,12-14H2,1H3/b11-10+
• InChI Key: JUSVGHZRAMJHHC-ZHACJKMWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• CHEMBL457469

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5228	52.28%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7576	75.76%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8045	80.45%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5582	55.82%
P-glycoprotein inhibitior	-	0.7865	78.65%
P-glycoprotein substrate	-	0.8450	84.50%
CYP3A4 substrate	-	0.5798	57.98%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.6799	67.99%
CYP3A4 inhibition	-	0.6714	67.14%
CYP2C9 inhibition	-	0.6653	66.53%
CYP2C19 inhibition	-	0.5237	52.37%
CYP2D6 inhibition	-	0.7858	78.58%
CYP1A2 inhibition	+	0.6672	66.72%
CYP2C8 inhibition	+	0.6415	64.15%
CYP inhibitory promiscuity	+	0.6215	62.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5922	59.22%
Eye corrosion	-	0.6248	62.48%
Eye irritation	+	0.7972	79.72%
Skin irritation	+	0.7105	71.05%
Skin corrosion	+	0.6210	62.10%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8272	82.72%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7540	75.40%
skin sensitisation	+	0.8835	88.35%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5377	53.77%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8027	80.27%
Acute Oral Toxicity (c)	III	0.7856	78.56%
Estrogen receptor binding	+	0.8346	83.46%
Androgen receptor binding	+	0.7810	78.10%
Thyroid receptor binding	+	0.8151	81.51%
Glucocorticoid receptor binding	-	0.4703	47.03%
Aromatase binding	-	0.5395	53.95%
PPAR gamma	+	0.9066	90.66%
Honey bee toxicity	-	0.9738	97.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.9037	90.37%
Fish aquatic toxicity	+	0.9965	99.65%

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	97.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.35%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.47%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.91%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.06%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.31%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.49%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.98%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.59%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	84.20%	97.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.47%	96.37%
CHEMBL240	Q12809	HERG	81.86%	89.76%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.41%	94.01%

Plants that contains it

• Piper obliquum

Cross-Links

• PubChem: 25113692
• LOTUS: LTS0262173
• wikiData: Q105135393