10a-Hydroxy-1,2,3,4,4a,5,6,8,9,10-decahydrobenzo[8]annulen-7-one

Details

• Internal ID: 8c6c4ab1-8e8c-45ef-b978-329570f99434
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 10a-hydroxy-1,2,3,4,4a,5,6,8,9,10-decahydrobenzo[8]annulen-7-one
• SMILES (Canonical): C1CCC2(CCCC(=O)CCC2C1)O
• SMILES (Isomeric): C1CCC2(CCCC(=O)CCC2C1)O
• InChI: InChI=1S/C12H20O2/c13-11-5-3-9-12(14)8-2-1-4-10(12)6-7-11/h10,14H,1-9H2
• InChI Key: ZXFMSOYWKLTPGN-UHFFFAOYSA-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: 1.60
• 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	+	0.9970	99.70%
Caco-2	-	0.5485	54.85%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9588	95.88%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8424	84.24%
P-glycoprotein inhibitior	-	0.9715	97.15%
P-glycoprotein substrate	-	0.9755	97.55%
CYP3A4 substrate	-	0.6036	60.36%
CYP2C9 substrate	-	0.8160	81.60%
CYP2D6 substrate	-	0.7432	74.32%
CYP3A4 inhibition	-	0.9245	92.45%
CYP2C9 inhibition	-	0.9111	91.11%
CYP2C19 inhibition	-	0.9149	91.49%
CYP2D6 inhibition	-	0.9617	96.17%
CYP1A2 inhibition	-	0.8237	82.37%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5454	54.54%
Eye corrosion	-	0.7319	73.19%
Eye irritation	+	0.9356	93.56%
Skin irritation	+	0.6589	65.89%
Skin corrosion	-	0.7774	77.74%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6543	65.43%
skin sensitisation	+	0.5702	57.02%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.9132	91.32%
Estrogen receptor binding	-	0.8357	83.57%
Androgen receptor binding	-	0.8104	81.04%
Thyroid receptor binding	-	0.8203	82.03%
Glucocorticoid receptor binding	-	0.7395	73.95%
Aromatase binding	-	0.8403	84.03%
PPAR gamma	-	0.8208	82.08%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7198	71.98%

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	93.13%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.40%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.44%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.15%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.12%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.38%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.83%	94.45%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.10%	99.29%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 54570965
• LOTUS: LTS0268283
• wikiData: Q105385488