(1S,2R,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: fe328165-b2d9-4f98-ad0e-a2dc351a32f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24+,25-,26+,29+,30-,31-,32+/m1/s1
• InChI Key: XDHCWTUZCOFKRH-RFMDXBECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₅
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.35017463 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 6.90

Synonyms

There are no found synonyms.

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	94.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.17%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.22%	94.78%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.89%	91.19%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.84%	85.30%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.18%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.19%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%

Plants that contains it

• Bursera penicillata

Cross-Links

• PubChem: 163080247
• LOTUS: LTS0150597
• wikiData: Q105325709