CID 11340012

Details

• Internal ID: 13795428-fed0-4bd3-9e61-a569e9530242
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (Z,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
• SMILES (Isomeric): C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
• InChI: InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,28+,29-,30+/m0/s1
• InChI Key: VOYZLKWKVLYJHD-UZEUFRBSSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.60

Synonyms

• SCHEMBL21162705
• DTXSID101315065
• (Z,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

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	97.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.56%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.18%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.59%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.52%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.52%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	84.91%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.28%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.91%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.60%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.07%	93.04%

Plants that contains it

• Amphipterygium adstringens
• Dysoxylum pettigrewianum

Cross-Links

• PubChem: 11340012
• LOTUS: LTS0195695
• wikiData: Q105290556