(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one

Details

• Internal ID: 714e3e7c-2571-4d1c-bd51-8af02929017a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
• InChI: InChI=1S/C15H24O2/c1-10-8-12-14(2,3)6-5-7-15(12,4)13(17)9-11(10)16/h8,11-12,16H,5-7,9H2,1-4H3/t11-,12-,15-/m1/s1
• InChI Key: JKGGHIWHKFXACP-LALPHHSUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.10
• 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	+	1.0000	100.00%
Caco-2	+	0.8474	84.74%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5643	56.43%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9186	91.86%
P-glycoprotein inhibitior	-	0.9104	91.04%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	+	0.5186	51.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.8170	81.70%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.8360	83.60%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.7136	71.36%
CYP2C8 inhibition	-	0.9114	91.14%
CYP inhibitory promiscuity	-	0.9504	95.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5442	54.42%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.6015	60.15%
Skin irritation	+	0.7205	72.05%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6445	64.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	+	0.6766	67.66%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5592	55.92%
Acute Oral Toxicity (c)	III	0.4116	41.16%
Estrogen receptor binding	-	0.6939	69.39%
Androgen receptor binding	-	0.6913	69.13%
Thyroid receptor binding	+	0.5259	52.59%
Glucocorticoid receptor binding	-	0.5799	57.99%
Aromatase binding	-	0.6295	62.95%
PPAR gamma	-	0.7227	72.27%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	91.74%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.53%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.98%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.33%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.18%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.05%	90.71%

Plants that contains it

• Illicium micranthum subsp. tsangii

Cross-Links

• PubChem: 10490011
• LOTUS: LTS0265354
• wikiData: Q105130193