(3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol

Details

• Internal ID: 7205b14a-fb51-4f24-b80e-9bbb7343562f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
• SMILES (Canonical): CC1CCC2C1(CCC(=CCC2(C)C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]1(CC/C(=C\CC2(C)C)/C)O
• InChI: InChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/b11-7-/t12-,13+,15+/m1/s1
• InChI Key: YNNJFMVUKVSHRB-GVGGZLBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 1
• 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	+	0.9962	99.62%
Caco-2	+	0.8745	87.45%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5376	53.76%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8195	81.95%
P-glycoprotein inhibitior	-	0.9182	91.82%
P-glycoprotein substrate	-	0.9048	90.48%
CYP3A4 substrate	+	0.5244	52.44%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8793	87.93%
CYP2C9 inhibition	-	0.8118	81.18%
CYP2C19 inhibition	-	0.8024	80.24%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.7273	72.73%
CYP2C8 inhibition	-	0.7780	77.80%
CYP inhibitory promiscuity	-	0.8422	84.22%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5570	55.70%
Eye corrosion	-	0.9753	97.53%
Eye irritation	+	0.5924	59.24%
Skin irritation	+	0.7896	78.96%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.8870	88.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4562	45.62%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6028	60.28%
skin sensitisation	+	0.6707	67.07%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7989	79.89%
Acute Oral Toxicity (c)	III	0.7541	75.41%
Estrogen receptor binding	-	0.8797	87.97%
Androgen receptor binding	-	0.7178	71.78%
Thyroid receptor binding	-	0.6688	66.88%
Glucocorticoid receptor binding	-	0.7502	75.02%
Aromatase binding	-	0.7374	73.74%
PPAR gamma	-	0.8266	82.66%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9548	95.48%

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	96.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.34%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.03%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.07%	93.40%
CHEMBL2996	Q05655	Protein kinase C delta	80.63%	97.79%

Plants that contains it

• Ozothamnus bilobus

Cross-Links

• PubChem: 14262751
• LOTUS: LTS0222610
• wikiData: Q105351027