Phomopene

Details

• Internal ID: 384c3bd2-a01a-4352-ac76-6de9c1e65d03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,5R,6S)-5-(2-hydroxypropan-2-yl)-2-methyl-7-oxabicyclo[4.1.0]heptan-2-ol
• InChI: InChI=1S/C10H18O3/c1-9(2,11)6-4-5-10(3,12)8-7(6)13-8/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10-/m1/s1
• InChI Key: DRAPOCVWVCKZRC-CHIQAWFVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 3
• 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	+	0.9659	96.59%
Caco-2	-	0.6112	61.12%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4621	46.21%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9451	94.51%
P-glycoprotein inhibitior	-	0.9539	95.39%
P-glycoprotein substrate	-	0.9315	93.15%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7262	72.62%
CYP3A4 inhibition	-	0.8862	88.62%
CYP2C9 inhibition	-	0.7548	75.48%
CYP2C19 inhibition	-	0.7728	77.28%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.7136	71.36%
CYP2C8 inhibition	-	0.9159	91.59%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5986	59.86%
Eye corrosion	-	0.9594	95.94%
Eye irritation	-	0.6307	63.07%
Skin irritation	-	0.5536	55.36%
Skin corrosion	-	0.8409	84.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7410	74.10%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6491	64.91%
skin sensitisation	-	0.5987	59.87%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6086	60.86%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	-	0.5708	57.08%
Androgen receptor binding	-	0.7828	78.28%
Thyroid receptor binding	-	0.6189	61.89%
Glucocorticoid receptor binding	-	0.6812	68.12%
Aromatase binding	-	0.8469	84.69%
PPAR gamma	-	0.7227	72.27%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6931	69.31%

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	98.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.71%	93.04%
CHEMBL2039	P27338	Monoamine oxidase B	86.18%	92.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.93%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.77%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.09%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.00%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.29%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584698
• LOTUS: LTS0006118
• wikiData: Q77374202