Hebelophyllene B

Details

• Internal ID: 62a189d2-0e8d-4e6f-bb5c-f6f87a09f39a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,3R,4E,7R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-2,3,7-triol
• InChI: InChI=1S/C15H24O3/c1-8-5-6-11(16)9(2)10-7-15(3,4)12(10)14(18)13(8)17/h5,10-14,16-18H,2,6-7H2,1,3-4H3/b8-5+/t10-,11-,12-,13-,14+/m1/s1
• InChI Key: OHURBGRPTJSBFL-OASQFFJPSA-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): 60.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEBI:200429
• (1S,2S,3R,4E,7R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-2,3,7-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	-	0.6243	62.43%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4664	46.64%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9139	91.39%
P-glycoprotein inhibitior	-	0.9310	93.10%
P-glycoprotein substrate	-	0.8371	83.71%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.7159	71.59%
CYP2C9 inhibition	-	0.8287	82.87%
CYP2C19 inhibition	-	0.7009	70.09%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.7984	79.84%
CYP2C8 inhibition	-	0.8366	83.66%
CYP inhibitory promiscuity	-	0.8992	89.92%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8124	81.24%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.7044	70.44%
Skin irritation	-	0.5302	53.02%
Skin corrosion	-	0.8609	86.09%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6027	60.27%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5283	52.83%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5325	53.25%
Acute Oral Toxicity (c)	III	0.6700	67.00%
Estrogen receptor binding	-	0.6123	61.23%
Androgen receptor binding	-	0.5852	58.52%
Thyroid receptor binding	-	0.5950	59.50%
Glucocorticoid receptor binding	+	0.5438	54.38%
Aromatase binding	-	0.6110	61.10%
PPAR gamma	-	0.7116	71.16%
Honey bee toxicity	-	0.8116	81.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9585	95.85%

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	90.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.76%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.89%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.66%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.84%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.62%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.53%	86.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.17%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584033
• LOTUS: LTS0269107
• wikiData: Q77278743