[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 08b3487f-fefc-4072-986f-453ae7f83aad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC=C(CCC(C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CC=C(CCC(C)C1CC=C2C1(CCC3=C2CCC4C3(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/h8,14,20-21,24-25,27H,9-13,15-19H2,1-7H3
• InChI Key: YKZYDOZWRPVPRA-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: 8.30
• Atomic LogP (AlogP): 8.58
• 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	-	0.5327	53.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8157	81.57%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9618	96.18%
P-glycoprotein inhibitior	+	0.8059	80.59%
P-glycoprotein substrate	-	0.5661	56.61%
CYP3A4 substrate	+	0.6847	68.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
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	+	0.5000	50.00%
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	-	0.9531	95.31%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8344	83.44%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4608	46.08%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8813	88.13%
Androgen receptor binding	+	0.5979	59.79%
Thyroid receptor binding	+	0.5915	59.15%
Glucocorticoid receptor binding	+	0.8599	85.99%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	+	0.6956	69.56%
Honey bee toxicity	-	0.6218	62.18%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
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	99.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.43%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.18%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.60%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.25%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	90.52%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.79%	94.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.30%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.24%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.21%	94.08%
CHEMBL2996	Q05655	Protein kinase C delta	86.82%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.29%	89.05%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.92%	92.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.71%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.16%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.07%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.53%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.50%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%

Plants that contains it

• Baccharoides anthelmintica

Cross-Links

• PubChem: 162945396
• LOTUS: LTS0238417
• wikiData: Q105349990