2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetoxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]allyl acetate

Details

• Internal ID: 2594a211-13ff-4571-8699-d567df89f0fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enyl acetate
• SMILES (Canonical): CC(=O)OCC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
• SMILES (Isomeric): CC(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C34H54O4/c1-21(20-37-22(2)35)24-12-15-31(6)18-19-33(8)25(29(24)31)10-11-27-32(7)16-14-28(38-23(3)36)30(4,5)26(32)13-17-34(27,33)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31+,32-,33+,34+/m0/s1
• InChI Key: XNCFQJWDURPXRG-UGXCORDZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₄
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40221020 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 9.80

Synonyms

• 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetoxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]allyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.96%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.15%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.79%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	88.19%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.23%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.29%	98.95%
CHEMBL204	P00734	Thrombin	84.98%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.70%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.98%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.83%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.83%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.30%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.98%	89.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.35%	93.03%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.11%	98.99%

Plants that contains it

• Trichosanthes ovigera

Cross-Links

• PubChem: 122179233
• LOTUS: LTS0065692
• wikiData: Q105331559