7-(3-Hydroxybutyl)-1-methyl-4-(propan-2-ylidene)bicyclo(4.1.0)heptan-3-one

Details

• Internal ID: 18f3b1f0-b483-46d2-92dd-e5126d6f385b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,6R,7R)-7-[(3S)-3-hydroxybutyl]-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
• InChI: InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3/t10-,12+,13+,15-/m0/s1
• InChI Key: OQZCUYXRSFWCJU-ZGFBFQLVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7698	76.98%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6911	69.11%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7434	74.34%
P-glycoprotein inhibitior	-	0.8978	89.78%
P-glycoprotein substrate	-	0.7434	74.34%
CYP3A4 substrate	+	0.5654	56.54%
CYP2C9 substrate	-	0.7411	74.11%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.7886	78.86%
CYP2C9 inhibition	-	0.8371	83.71%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.8234	82.34%
CYP2C8 inhibition	-	0.9743	97.43%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6303	63.03%
Eye corrosion	-	0.9819	98.19%
Eye irritation	+	0.7007	70.07%
Skin irritation	+	0.5983	59.83%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5917	59.17%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5160	51.60%
skin sensitisation	+	0.7478	74.78%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	III	0.7330	73.30%
Estrogen receptor binding	-	0.8258	82.58%
Androgen receptor binding	-	0.6158	61.58%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	-	0.5081	50.81%
Aromatase binding	-	0.8144	81.44%
PPAR gamma	-	0.7592	75.92%
Honey bee toxicity	-	0.8843	88.43%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9718	97.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.24%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	88.81%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	85.25%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.04%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.59%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.07%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.22%	93.56%

Plants that contains it

• Curcuma zedoaria

Cross-Links

• PubChem: 153942
• NPASS: NPC88296