methyl (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: 70570439-ba14-4630-9e3c-a44b455c034d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O
• InChI: InChI=1S/C31H48O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)18-26)17-21(32)24-28(5)11-10-23(33)27(3,4)22(28)9-12-30(24,29)7/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,28-,29+,30+,31-/m0/s1
• InChI Key: WWQDFVOIJWUDSM-CYVYTNFQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.70

Synonyms

• BDBM50058820

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	97.35%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	95.02%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.35%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.21%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.13%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.50%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.05%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.77%	94.33%
CHEMBL1871	P10275	Androgen Receptor	80.83%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	80.77%	83.82%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Polylepis australis

Cross-Links

• PubChem: 21723770
• LOTUS: LTS0229599
• wikiData: Q105314214