15-Hydroxylaurene

Details

• Internal ID: ae98afef-d483-4535-a4b9-2d07f5bd51e6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methanol
• SMILES (Canonical): CC1C(=C)CCC1(C)C2=CC=C(C=C2)CO
• SMILES (Isomeric): C[C@H]1C(=C)CC[C@@]1(C)C2=CC=C(C=C2)CO
• InChI: InChI=1S/C15H20O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,12,16H,1,8-10H2,2-3H3/t12-,15+/m0/s1
• InChI Key: GQYXXDVCGIBQDX-SWLSCSKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.9246	92.46%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6843	68.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8450	84.50%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.8841	88.41%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.7148	71.48%
CYP3A4 inhibition	-	0.7474	74.74%
CYP2C9 inhibition	-	0.8527	85.27%
CYP2C19 inhibition	-	0.7080	70.80%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.6896	68.96%
CYP2C8 inhibition	-	0.7958	79.58%
CYP inhibitory promiscuity	-	0.5318	53.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.6129	61.29%
Eye corrosion	-	0.9233	92.33%
Eye irritation	-	0.7990	79.90%
Skin irritation	-	0.6114	61.14%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4295	42.95%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6100	61.00%
skin sensitisation	+	0.6643	66.43%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5580	55.80%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.9143	91.43%
Acute Oral Toxicity (c)	III	0.8766	87.66%
Estrogen receptor binding	-	0.6004	60.04%
Androgen receptor binding	+	0.6197	61.97%
Thyroid receptor binding	+	0.6144	61.44%
Glucocorticoid receptor binding	-	0.5527	55.27%
Aromatase binding	+	0.5760	57.60%
PPAR gamma	-	0.5130	51.30%
Honey bee toxicity	-	0.9274	92.74%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9885	98.85%

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	95.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL233	P35372	Mu opioid receptor	89.40%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.99%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.43%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 23426955
• NPASS: NPC156433
• LOTUS: LTS0090171
• wikiData: Q105015619