(4aS,10aS)-4a-hydroxy-2,3,4,5,6,7,8,9,10,10a-decahydrobenzo[8]annulen-1-one

Details

• Internal ID: b8f1be6c-78c3-4b5c-8ae7-e31bf62cd982
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (4aS,10aS)-4a-hydroxy-2,3,4,5,6,7,8,9,10,10a-decahydrobenzo[8]annulen-1-one
• SMILES (Canonical): C1CCCC2(CCCC(=O)C2CC1)O
• SMILES (Isomeric): C1CCC[C@@]2(CCCC(=O)[C@H]2CC1)O
• InChI: InChI=1S/C12H20O2/c13-11-7-5-9-12(14)8-4-2-1-3-6-10(11)12/h10,14H,1-9H2/t10-,12+/m1/s1
• InChI Key: YFAOACLUQMAESS-PWSUYJOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.6162	61.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7070	70.70%
OATP2B1 inhibitior	-	0.8402	84.02%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.9741	97.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8260	82.60%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.9803	98.03%
CYP3A4 substrate	-	0.5894	58.94%
CYP2C9 substrate	-	0.8160	81.60%
CYP2D6 substrate	-	0.7432	74.32%
CYP3A4 inhibition	-	0.9309	93.09%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.8599	85.99%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.8120	81.20%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	-	0.9884	98.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5090	50.90%
Eye corrosion	-	0.7646	76.46%
Eye irritation	+	0.9582	95.82%
Skin irritation	+	0.6477	64.77%
Skin corrosion	-	0.8087	80.87%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6437	64.37%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5865	58.65%
skin sensitisation	-	0.5897	58.97%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7345	73.45%
Acute Oral Toxicity (c)	III	0.8911	89.11%
Estrogen receptor binding	-	0.9071	90.71%
Androgen receptor binding	-	0.7151	71.51%
Thyroid receptor binding	-	0.8133	81.33%
Glucocorticoid receptor binding	-	0.8309	83.09%
Aromatase binding	-	0.7597	75.97%
PPAR gamma	-	0.7654	76.54%
Honey bee toxicity	-	0.9480	94.80%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.7444	74.44%

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	91.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3012	Q13946	Phosphodiesterase 7A	90.27%	99.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.98%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.85%	93.03%
CHEMBL299	P17252	Protein kinase C alpha	83.51%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.49%	94.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.38%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.59%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.16%	92.50%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 101687715
• LOTUS: LTS0197350
• wikiData: Q105347470