Humulene diepoxide A

Details

• Internal ID: 35ef9873-192f-4470-b210-4377843e9d9a
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene
• SMILES (Canonical): CC1(CC2C(O2)(CCC3C(O3)(CC=C1)C)C)C
• SMILES (Isomeric): CC\1(C[C@@H]2C(O2)(CC[C@H]3C(O3)(C/C=C1)C)C)C
• InChI: InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12+,14?,15?/m0/s1
• InChI Key: UFBUQKAQYQDEOE-BADLRYISSA-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): 25.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEBI:173724
• UFBUQKAQYQDEOE-POKKVUPNSA-N
• (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7785	77.85%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3425	34.25%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8796	87.96%
P-glycoprotein inhibitior	-	0.9182	91.82%
P-glycoprotein substrate	-	0.8522	85.22%
CYP3A4 substrate	+	0.5169	51.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7568	75.68%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.5668	56.68%
CYP2C19 inhibition	+	0.5327	53.27%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	+	0.6511	65.11%
CYP2C8 inhibition	-	0.8857	88.57%
CYP inhibitory promiscuity	-	0.9309	93.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6351	63.51%
Eye corrosion	-	0.8391	83.91%
Eye irritation	-	0.5114	51.14%
Skin irritation	+	0.4892	48.92%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4494	44.94%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.7369	73.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4613	46.13%
Acute Oral Toxicity (c)	III	0.7083	70.83%
Estrogen receptor binding	-	0.6928	69.28%
Androgen receptor binding	-	0.6913	69.13%
Thyroid receptor binding	+	0.5702	57.02%
Glucocorticoid receptor binding	-	0.5263	52.63%
Aromatase binding	-	0.5901	59.01%
PPAR gamma	-	0.6995	69.95%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7800	78.00%

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	93.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.00%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.54%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.13%	88.81%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.75%	89.63%

Plants that contains it

• Aquilaria malaccensis
• Aquilaria sinensis

Cross-Links

• PubChem: 91750742
• NPASS: NPC23552