Hebelophyllene E

Details

• Internal ID: f55b34de-695f-4af4-98c2-484a8e143af0
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1S,2R,5S,7S)-5-(2-hydroxybut-3-en-2-yl)-2,8,8-trimethyl-4-oxabicyclo[5.2.0]nonan-3-one
• InChI: InChI=1S/C15H24O3/c1-6-15(5,17)12-7-11-10(8-14(11,3)4)9(2)13(16)18-12/h6,9-12,17H,1,7-8H2,2-5H3/t9-,10-,11+,12+,15?/m1/s1
• InChI Key: DGHMLXSJSLBSKG-QASSWSFNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (1S,2R,5S,7S)-5-(2-Hydroxybut-3-en-2-yl)-2,8,8-trimethyl-4-oxabicyclo[5.2.0]nonan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.6297	62.97%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5844	58.44%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.8845	88.45%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9820	98.20%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.8573	85.73%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.5186	51.86%
CYP2C9 inhibition	-	0.8422	84.22%
CYP2C19 inhibition	-	0.7923	79.23%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.6867	68.67%
CYP2C8 inhibition	-	0.8909	89.09%
CYP inhibitory promiscuity	-	0.9834	98.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.9550	95.50%
Eye irritation	-	0.8030	80.30%
Skin irritation	-	0.5492	54.92%
Skin corrosion	-	0.8561	85.61%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6475	64.75%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5127	51.27%
Acute Oral Toxicity (c)	III	0.6229	62.29%
Estrogen receptor binding	+	0.6145	61.45%
Androgen receptor binding	-	0.6048	60.48%
Thyroid receptor binding	-	0.5782	57.82%
Glucocorticoid receptor binding	-	0.5333	53.33%
Aromatase binding	-	0.8187	81.87%
PPAR gamma	-	0.5269	52.69%
Honey bee toxicity	-	0.7412	74.12%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	98.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.30%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.89%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	88.20%	92.51%
CHEMBL4040	P28482	MAP kinase ERK2	86.84%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	81.01%	97.79%
CHEMBL1871	P10275	Androgen Receptor	80.98%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	80.37%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.12%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10491040
• LOTUS: LTS0098344
• wikiData: Q75063874