CID 92476330

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2386c91a-7a89-4cf4-a298-a76c0a3f5425
Taxonomy	Organoheterocyclic compounds > Epoxides
IUPAC Name	(1R,3Z,7Z,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
SMILES (Canonical)	CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
SMILES (Isomeric)	C/C/1=C/CC(/C=C\C[C@@]2([C@H](O2)CC1)C)(C)C
InChI	InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-/t13-,15-/m1/s1
InChI Key	QTGAEXCCAPTGLB-SGRRRNBRSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄O
Molecular Weight	220.35 g/mol
Exact Mass	220.182715385 g/mol
Topological Polar Surface Area (TPSA)	12.50 Å²
XlogP	3.80
Atomic LogP (AlogP)	4.25
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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19888-34-7

Humulene oxide II

HumuleneepoxideII

Humulene 6,7-epoxide; Humulene II epoxide; Humulene epoxide II

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8466	84.66%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4794	47.94%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9552	95.52%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7488	74.88%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.8917	89.17%
CYP3A4 substrate	+	0.5128	51.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7568	75.68%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	+	0.7385	73.85%
CYP2C19 inhibition	+	0.7842	78.42%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	+	0.8100	81.00%
CYP2C8 inhibition	-	0.8695	86.95%
CYP inhibitory promiscuity	-	0.8319	83.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5296	52.96%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.5877	58.77%
Skin irritation	+	0.5924	59.24%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6434	64.34%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8031	80.31%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5412	54.12%
Acute Oral Toxicity (c)	III	0.7734	77.34%
Estrogen receptor binding	-	0.8135	81.35%
Androgen receptor binding	-	0.7870	78.70%
Thyroid receptor binding	-	0.6495	64.95%
Glucocorticoid receptor binding	-	0.7163	71.63%
Aromatase binding	-	0.7557	75.57%
PPAR gamma	-	0.7787	77.87%
Honey bee toxicity	-	0.9420	94.20%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8854	88.54%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	91.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL1871	P10275	Androgen Receptor	87.80%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.29%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.84%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.75%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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