[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methanol

Details

• Internal ID: 4c4f1c96-13e7-4125-9af4-e155f1aa091e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methanol
• SMILES (Canonical): CC1CCC2(C(C1(C)CO)CCC=C2C)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@@H]([C@@]1(C)CO)CCC=C2C)C
• InChI: InChI=1S/C15H26O/c1-11-6-5-7-13-14(11,3)9-8-12(2)15(13,4)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m0/s1
• InChI Key: MLCVYPBKBQCPDK-XQLPTFJDSA-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: 4.10
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.8751	87.51%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7652	76.52%
OATP2B1 inhibitior	-	0.8446	84.46%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.8074	80.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6672	66.72%
P-glycoprotein inhibitior	-	0.9311	93.11%
P-glycoprotein substrate	-	0.9474	94.74%
CYP3A4 substrate	-	0.5071	50.71%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.6964	69.64%
CYP2C9 inhibition	-	0.6703	67.03%
CYP2C19 inhibition	-	0.6295	62.95%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.7803	78.03%
CYP2C8 inhibition	-	0.8290	82.90%
CYP inhibitory promiscuity	+	0.5165	51.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.9660	96.60%
Eye irritation	-	0.6576	65.76%
Skin irritation	-	0.6769	67.69%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.8366	83.66%
Human Ether-a-go-go-Related Gene inhibition	-	0.4909	49.09%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5981	59.81%
skin sensitisation	+	0.5606	56.06%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6507	65.07%
Acute Oral Toxicity (c)	III	0.7424	74.24%
Estrogen receptor binding	-	0.8560	85.60%
Androgen receptor binding	-	0.5555	55.55%
Thyroid receptor binding	-	0.6931	69.31%
Glucocorticoid receptor binding	-	0.8015	80.15%
Aromatase binding	-	0.6970	69.70%
PPAR gamma	-	0.8032	80.32%
Honey bee toxicity	-	0.9526	95.26%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9929	99.29%

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	94.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.40%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.84%	90.24%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.78%	86.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.34%	95.50%

Plants that contains it

• Blepharostoma trichophyllum

Cross-Links

• PubChem: 12146298
• LOTUS: LTS0200087
• wikiData: Q105166509