CID 14587632

Details

• Internal ID: 84f1d1a1-ff6a-4493-a063-496ddfe23fb1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(1aR,3aR,6aR,6bS)-1a-(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methanol
• SMILES (Canonical): CC1(CC2C=C(C3(CC3(C2C1)C)CO)CO)C
• SMILES (Isomeric): C[C@@]12C[C@@]1(C(=C[C@@H]3[C@H]2CC(C3)(C)C)CO)CO
• InChI: InChI=1S/C15H24O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,10,12,16-17H,5-9H2,1-3H3/t10-,12+,14-,15-/m0/s1
• InChI Key: PXOZBWDPKXNHFQ-FDEJFUCISA-N
• Popularity: 1 reference 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): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.7950	79.50%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6823	68.23%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9087	90.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.8498	84.98%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.8080	80.80%
CYP3A4 substrate	-	0.5239	52.39%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7288	72.88%
CYP2C9 inhibition	-	0.7146	71.46%
CYP2C19 inhibition	-	0.7216	72.16%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.7506	75.06%
CYP2C8 inhibition	-	0.8433	84.33%
CYP inhibitory promiscuity	-	0.5448	54.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.9644	96.44%
Eye irritation	-	0.7500	75.00%
Skin irritation	-	0.7268	72.68%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5296	52.96%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5831	58.31%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5874	58.74%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	-	0.7578	75.78%
Androgen receptor binding	+	0.5829	58.29%
Thyroid receptor binding	-	0.6371	63.71%
Glucocorticoid receptor binding	-	0.5356	53.56%
Aromatase binding	+	0.5469	54.69%
PPAR gamma	-	0.8166	81.66%
Honey bee toxicity	-	0.8958	89.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.88%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.21%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.08%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.72%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.87%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.76%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14587632
• LOTUS: LTS0100379
• wikiData: Q75069441