(3S)-2-ethenyl-2-methyl-5-propan-2-ylidene-3-prop-1-en-2-ylcyclohexan-1-ol

Details

• Internal ID: 406b2b29-bcb8-4616-bee4-aa627f041b10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S)-2-ethenyl-2-methyl-5-propan-2-ylidene-3-prop-1-en-2-ylcyclohexan-1-ol
• SMILES (Canonical): CC(=C1CC(C(C(C1)O)(C)C=C)C(=C)C)C
• SMILES (Isomeric): CC(=C1C[C@H](C(C(C1)O)(C)C=C)C(=C)C)C
• InChI: InChI=1S/C15H24O/c1-7-15(6)13(11(4)5)8-12(10(2)3)9-14(15)16/h7,13-14,16H,1,4,8-9H2,2-3,5-6H3/t13-,14?,15?/m0/s1
• InChI Key: NXYYOMZNPGACRA-NFOMZHRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.86
• 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	+	0.9928	99.28%
Caco-2	-	0.6085	60.85%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4844	48.44%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9386	93.86%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.8355	83.55%
CYP3A4 substrate	+	0.5088	50.88%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7263	72.63%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.8527	85.27%
CYP2C19 inhibition	-	0.6311	63.11%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8665	86.65%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.8058	80.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7352	73.52%
Carcinogenicity (trinary)	Non-required	0.6958	69.58%
Eye corrosion	-	0.8565	85.65%
Eye irritation	+	0.8979	89.79%
Skin irritation	+	0.7263	72.63%
Skin corrosion	-	0.7839	78.39%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6895	68.95%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.8075	80.75%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7080	70.80%
Acute Oral Toxicity (c)	III	0.8140	81.40%
Estrogen receptor binding	-	0.7997	79.97%
Androgen receptor binding	-	0.7077	70.77%
Thyroid receptor binding	-	0.7096	70.96%
Glucocorticoid receptor binding	-	0.7139	71.39%
Aromatase binding	-	0.6718	67.18%
PPAR gamma	-	0.5663	56.63%
Honey bee toxicity	-	0.6968	69.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9410	94.10%

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	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.26%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%

Plants that contains it

• Asarum sieboldii

Cross-Links

• PubChem: 5319812
• NPASS: NPC33315