5-Heptadec-8-enyl-2-methylbenzene-1,3-diol

Details

• Internal ID: 5c76a2dd-cd68-4983-93a7-00d5ec7874b7
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-heptadec-8-enyl-2-methylbenzene-1,3-diol
• InChI: InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21(2)24(26)20-22/h10-11,19-20,25-26H,3-9,12-18H2,1-2H3
• InChI Key: KTZDUJBKUSVCCM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₂
• Molecular Weight: 360.60 g/mol
• Exact Mass: 360.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 7.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.5860	58.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.7269	72.69%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	+	0.6170	61.70%
P-glycoprotein inhibitior	-	0.4338	43.38%
P-glycoprotein substrate	-	0.8698	86.98%
CYP3A4 substrate	-	0.5485	54.85%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.7068	70.68%
CYP2C9 inhibition	-	0.5614	56.14%
CYP2C19 inhibition	+	0.5567	55.67%
CYP2D6 inhibition	-	0.6778	67.78%
CYP1A2 inhibition	+	0.8099	80.99%
CYP2C8 inhibition	-	0.5895	58.95%
CYP inhibitory promiscuity	+	0.8385	83.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7011	70.11%
Carcinogenicity (trinary)	Non-required	0.7196	71.96%
Eye corrosion	-	0.6649	66.49%
Eye irritation	+	0.5895	58.95%
Skin irritation	+	0.6032	60.32%
Skin corrosion	+	0.6791	67.91%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6833	68.33%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7464	74.64%
skin sensitisation	+	0.8759	87.59%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6028	60.28%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.8190	81.90%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	+	0.8176	81.76%
Androgen receptor binding	+	0.7786	77.86%
Thyroid receptor binding	+	0.6162	61.62%
Glucocorticoid receptor binding	-	0.5118	51.18%
Aromatase binding	-	0.6189	61.89%
PPAR gamma	+	0.8328	83.28%
Honey bee toxicity	-	0.9855	98.55%
Biodegradation	+	0.5250	52.50%
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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.82%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.71%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.23%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.19%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	86.80%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.64%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.42%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.01%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	84.24%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.69%	96.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.13%	96.09%
CHEMBL240	Q12809	HERG	81.33%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Ardisia gigantifolia

Cross-Links

• PubChem: 74073051
• LOTUS: LTS0058450
• wikiData: Q105146014