Hebelophyllene A

Details

• Internal ID: 93979137-2da2-42f4-b2cb-4e0ba8f28b2f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,5E,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-3-one
• InChI: InChI=1S/C15H22O3/c1-8-5-6-11(16)9(2)10-7-15(3,4)12(10)14(18)13(8)17/h5,10,12-14,17-18H,2,6-7H2,1,3-4H3/b8-5+/t10-,12-,13-,14+/m1/s1
• InChI Key: YEIMVIJKXVOUFS-WHVZNBDHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6830	68.30%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8264	82.64%
P-glycoprotein inhibitior	-	0.9189	91.89%
P-glycoprotein substrate	-	0.8820	88.20%
CYP3A4 substrate	+	0.5759	57.59%
CYP2C9 substrate	-	0.7651	76.51%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.6728	67.28%
CYP2C9 inhibition	-	0.8099	80.99%
CYP2C19 inhibition	-	0.7378	73.78%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	-	0.9137	91.37%
CYP inhibitory promiscuity	-	0.8946	89.46%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8617	86.17%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.6951	69.51%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.8656	86.56%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6410	64.10%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5185	51.85%
skin sensitisation	+	0.5612	56.12%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7999	79.99%
Acute Oral Toxicity (c)	III	0.6690	66.90%
Estrogen receptor binding	-	0.7137	71.37%
Androgen receptor binding	-	0.5846	58.46%
Thyroid receptor binding	-	0.7275	72.75%
Glucocorticoid receptor binding	-	0.6239	62.39%
Aromatase binding	-	0.6519	65.19%
PPAR gamma	-	0.6986	69.86%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9787	97.87%

Targets

Proven Targets:

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	90.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.47%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.61%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.90%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.39%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.00%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.14%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588309
• LOTUS: LTS0196143
• wikiData: Q105347269