CID 101603364

Details

• Internal ID: 89f9faed-0c06-46ab-8db9-e893724d1e6a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: methyl (1S,2S,4aS,4bR,6aS,9R,10R,10aR,12aS)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)OC)C(C)(C)C(=O)OC)C)C2C1(C)O)C)C(=O)OC
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CC(=O)OC)C(C)(C)C(=O)OC)C)[C@H]2[C@]1(C)O)C)C(=O)OC
• InChI: InChI=1S/C33H52O7/c1-20-13-16-33(27(36)40-10)18-17-30(5)21(25(33)32(20,7)37)11-12-23-29(4,19-24(34)38-8)22(14-15-31(23,30)6)28(2,3)26(35)39-9/h11,20,22-23,25,37H,12-19H2,1-10H3/t20-,22-,23+,25+,29-,30+,31+,32-,33+/m1/s1
• InChI Key: YJIVUMOFAMUXNI-WRXDKEAZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₇
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.37130399 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 5.80

Synonyms

• methyl (1S,2S,4aS,4bR,6aS,9R,10R,10aR,12aS)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.37%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.17%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.90%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.30%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.45%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.98%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.10%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.50%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%

Plants that contains it

• Geum rivale
• Musanga cecropioides
• Myrianthus arboreus

Cross-Links

• PubChem: 101603364
• LOTUS: LTS0092518
• wikiData: Q104396799