2(S)-hydroxyalbicanol

Details

• Internal ID: 23d1f76f-5c43-46ba-bd5a-e6deef86431b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (2S,4aS,8S,8aS)-8-(hydroxymethyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
• SMILES (Canonical): CC1(CC(CC2(C1CCC(=C)C2CO)C)O)C
• SMILES (Isomeric): C[C@]12C[C@H](CC([C@@H]1CCC(=C)[C@@H]2CO)(C)C)O
• InChI: InChI=1S/C15H26O2/c1-10-5-6-13-14(2,3)7-11(17)8-15(13,4)12(10)9-16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
• InChI Key: INQBCRWRVGGZER-PWNZVWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7088	70.88%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5297	52.97%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6385	63.85%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9373	93.73%
P-glycoprotein substrate	-	0.8779	87.79%
CYP3A4 substrate	+	0.5258	52.58%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7261	72.61%
CYP2C9 inhibition	-	0.8993	89.93%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8420	84.20%
CYP2C8 inhibition	-	0.8286	82.86%
CYP inhibitory promiscuity	-	0.6808	68.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.7113	71.13%
Skin irritation	-	0.6002	60.02%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5191	51.91%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7476	74.76%
skin sensitisation	-	0.5479	54.79%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5755	57.55%
Acute Oral Toxicity (c)	III	0.8590	85.90%
Estrogen receptor binding	-	0.5607	56.07%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	+	0.5691	56.91%
Aromatase binding	-	0.6274	62.74%
PPAR gamma	-	0.7356	73.56%
Honey bee toxicity	-	0.9177	91.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.37%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	87.52%	99.43%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102103747
• LOTUS: LTS0168744
• wikiData: Q77505132