(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol

Details

• Internal ID: 7f59f2d9-a90b-4557-94b6-27e95372e06d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
• InChI: InChI=1S/C15H26O2/c1-13(2)6-4-7-14(3)9-10-15(17,11-16)8-5-12(13)14/h5,16-17H,4,6-11H2,1-3H3/t14-,15+/m0/s1
• InChI Key: LQBGAADVDFAMPH-LSDHHAIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.9318	93.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5855	58.55%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.8858	88.58%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.6900	69.00%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.9243	92.43%
CYP3A4 substrate	-	0.5323	53.23%
CYP2C9 substrate	-	0.7632	76.32%
CYP2D6 substrate	-	0.7813	78.13%
CYP3A4 inhibition	-	0.8501	85.01%
CYP2C9 inhibition	-	0.7275	72.75%
CYP2C19 inhibition	-	0.7761	77.61%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.7824	78.24%
CYP2C8 inhibition	-	0.8773	87.73%
CYP inhibitory promiscuity	-	0.8988	89.88%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9788	97.88%
Eye irritation	+	0.8590	85.90%
Skin irritation	-	0.6577	65.77%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7552	75.52%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5814	58.14%
skin sensitisation	-	0.5954	59.54%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7095	70.95%
Acute Oral Toxicity (c)	III	0.7556	75.56%
Estrogen receptor binding	-	0.7964	79.64%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	-	0.6532	65.32%
Glucocorticoid receptor binding	-	0.5882	58.82%
Aromatase binding	-	0.5936	59.36%
PPAR gamma	-	0.8294	82.94%
Honey bee toxicity	-	0.9490	94.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8887	88.87%

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	96.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.90%	96.61%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.25%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	85.47%	90.17%
CHEMBL4208	P20618	Proteasome component C5	83.81%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%

Plants that contains it

• Juniperus virginiana var. silicicola

Cross-Links

• PubChem: 23727611
• LOTUS: LTS0182374
• wikiData: Q105155464