2-[4-(Hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol

Details

• Internal ID: f59c0882-b25b-41d7-ae01-feeeac6c0bac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC(=CC1)CO)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC(=CC1)CO)O)C
• InChI: InChI=1S/C15H26O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5-6,14,16-17H,4,7-11H2,1-3H3
• InChI Key: BVHMKADTAPKRMH-UHFFFAOYSA-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: 2.50
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7874	78.74%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5102	51.02%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7093	70.93%
BSEP inhibitior	-	0.6642	66.42%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.8224	82.24%
CYP3A4 substrate	-	0.5133	51.33%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.8897	88.97%
CYP1A2 inhibition	-	0.8290	82.90%
CYP2C8 inhibition	-	0.7698	76.98%
CYP inhibitory promiscuity	-	0.7096	70.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9413	94.13%
Eye irritation	+	0.5942	59.42%
Skin irritation	-	0.7250	72.50%
Skin corrosion	-	0.9856	98.56%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6519	65.19%
skin sensitisation	+	0.7934	79.34%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5932	59.32%
Acute Oral Toxicity (c)	III	0.8475	84.75%
Estrogen receptor binding	-	0.7647	76.47%
Androgen receptor binding	-	0.8435	84.35%
Thyroid receptor binding	+	0.5244	52.44%
Glucocorticoid receptor binding	+	0.5404	54.04%
Aromatase binding	-	0.7572	75.72%
PPAR gamma	+	0.5582	55.82%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8801	88.01%

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	97.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.12%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	82.27%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

• Rosa woodsii

Cross-Links

• PubChem: 14109004
• LOTUS: LTS0072893
• wikiData: Q104946573