[4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: f1c40903-8a26-4b56-93da-03ed1b430164
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4,10,13-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)OC(=O)C)C)C)C(C)C
• InChI: InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,12,20-22,26-30H,10-11,13-19H2,1-8H3
• InChI Key: PZFJZXLQLMUQCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 8.76
• 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	-	0.5568	55.68%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7988	79.88%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9616	96.16%
P-glycoprotein inhibitior	+	0.7870	78.70%
P-glycoprotein substrate	-	0.6001	60.01%
CYP3A4 substrate	+	0.6791	67.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	+	0.6666	66.66%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.6992	69.92%
CYP inhibitory promiscuity	-	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9424	94.24%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7324	73.24%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5957	59.57%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7472	74.72%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8260	82.60%
Androgen receptor binding	-	0.7617	76.17%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.7802	78.02%
Aromatase binding	+	0.5235	52.35%
PPAR gamma	+	0.6762	67.62%
Honey bee toxicity	-	0.7164	71.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.12%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.17%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.73%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.59%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.12%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.31%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.33%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.24%	89.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.10%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.72%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.39%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.64%	94.23%

Plants that contains it

• Baccharoides anthelmintica
• Phaseolus vulgaris
• Solanum tuberosum

Cross-Links

• PubChem: 72729468
• LOTUS: LTS0240460
• wikiData: Q105216952