3,13-Dihydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one

Details

• Internal ID: 7fcfef00-ad05-455e-b7b7-e1641e7736ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,13-dihydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
• InChI: InChI=1S/C20H32O3/c1-11-13(21)8-14(22)19(5)7-6-12-16-17(2,3)9-15(23)18(16,4)10-20(11,12)19/h11-13,15-16,21,23H,6-10H2,1-5H3
• InChI Key: BOEJZQKGKUOOFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7037	70.37%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7481	74.81%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6126	61.26%
P-glycoprotein inhibitior	-	0.8228	82.28%
P-glycoprotein substrate	-	0.7841	78.41%
CYP3A4 substrate	+	0.6564	65.64%
CYP2C9 substrate	+	0.5115	51.15%
CYP2D6 substrate	-	0.7522	75.22%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.7796	77.96%
CYP2C19 inhibition	-	0.9074	90.74%
CYP2D6 inhibition	-	0.9748	97.48%
CYP1A2 inhibition	-	0.6655	66.55%
CYP2C8 inhibition	-	0.8721	87.21%
CYP inhibitory promiscuity	-	0.9669	96.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9076	90.76%
Skin irritation	+	0.7073	70.73%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6607	66.07%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5243	52.43%
skin sensitisation	-	0.5892	58.92%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6867	68.67%
Acute Oral Toxicity (c)	III	0.3517	35.17%
Estrogen receptor binding	+	0.8773	87.73%
Androgen receptor binding	+	0.6913	69.13%
Thyroid receptor binding	+	0.7481	74.81%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.6505	65.05%
PPAR gamma	-	0.6717	67.17%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9438	94.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.56%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.72%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.12%	85.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.88%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL1871	P10275	Androgen Receptor	84.56%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.41%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162935793
• LOTUS: LTS0090870
• wikiData: Q103816892