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

Details

• Internal ID: 40e03340-8eea-4513-9ea8-7dd2d4c8cb1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(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]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O
• InChI: InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22+,23-,24-,28-,29+,30+,31-/m0/s1
• InChI Key: BTXWOKJOAGWCSN-KYXNMZNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₃
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.80

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	96.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.77%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.54%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	86.55%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.61%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.23%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.08%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.53%	95.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.11%	85.30%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%

Plants that contains it

• Pistacia lentiscus

Cross-Links

• PubChem: 92853237
• LOTUS: LTS0222616
• wikiData: Q104945955