[17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 7cb92a5a-c9d3-4420-be1b-3c5f7056b442
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(=C)C
• SMILES (Isomeric): CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(=C)C
• InChI: InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,21,23-25,27-29H,2,8,11,13-19H2,1,3-7H3
• InChI Key: YOXXESRXSQRNHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₂
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 8.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5574	55.74%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9856	98.56%
P-glycoprotein inhibitior	+	0.8000	80.00%
P-glycoprotein substrate	-	0.5580	55.80%
CYP3A4 substrate	+	0.6955	69.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.7027	70.27%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	+	0.7374	73.74%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.8568	85.68%
CYP2C8 inhibition	-	0.7055	70.55%
CYP inhibitory promiscuity	-	0.5830	58.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4924	49.24%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9513	95.13%
Skin irritation	+	0.4913	49.13%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8705	87.05%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5515	55.15%
skin sensitisation	+	0.4722	47.22%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6019	60.19%
Acute Oral Toxicity (c)	III	0.8609	86.09%
Estrogen receptor binding	+	0.7605	76.05%
Androgen receptor binding	-	0.5441	54.41%
Thyroid receptor binding	-	0.5505	55.05%
Glucocorticoid receptor binding	+	0.7316	73.16%
Aromatase binding	+	0.5698	56.98%
PPAR gamma	+	0.6268	62.68%
Honey bee toxicity	-	0.7610	76.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.82%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.79%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.55%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.15%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.61%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.29%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.92%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.50%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.16%	97.21%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.79%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.27%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.43%	96.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.79%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.18%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.97%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.65%	97.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.39%	92.86%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.13%	85.30%

Plants that contains it

• Cucumis sativus

Cross-Links

• PubChem: 347367
• LOTUS: LTS0065574
• wikiData: Q105351596