3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

Details

• Internal ID: 69968e45-06b7-48f4-9555-fcf1d6b874a6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
• InChI: InChI=1S/C14H22O2/c1-9-4-5-10(2)13(15)8-12-11(9)6-7-14(12,3)16/h8-11,16H,4-7H2,1-3H3
• InChI Key: RUGUESBOXSHDTF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.71
• 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	+	0.8929	89.29%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6293	62.93%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9119	91.19%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8629	86.29%
CYP3A4 substrate	+	0.5650	56.50%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.8654	86.54%
CYP2C19 inhibition	-	0.7449	74.49%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.7044	70.44%
CYP2C8 inhibition	-	0.8000	80.00%
CYP inhibitory promiscuity	-	0.9256	92.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4681	46.81%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.5556	55.56%
Skin irritation	+	0.7375	73.75%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.8224	82.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5818	58.18%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7699	76.99%
skin sensitisation	+	0.4839	48.39%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.7499	74.99%
Estrogen receptor binding	-	0.8174	81.74%
Androgen receptor binding	-	0.4826	48.26%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	-	0.6072	60.72%
Aromatase binding	-	0.8669	86.69%
PPAR gamma	-	0.8807	88.07%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9481	94.81%

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	94.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.20%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.38%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%

Plants that contains it

• Dumortiera hirsuta

Cross-Links

• PubChem: 163034677
• LOTUS: LTS0037154
• wikiData: Q105245612