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

Details

• Internal ID: a3a89e0e-5fbc-43d8-9927-995c572019f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC)C)C)(C)C)O)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H]1O)C(=O)OC)C)C)(C)C)O)C)C
• InChI: InChI=1S/C31H50O4/c1-18-19(2)25-20-9-10-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,7)29(20,6)15-16-31(25,17-21(18)32)26(34)35-8/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1
• InChI Key: RLPWSZRBGLFXMI-WCKVFBAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.92%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.19%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.84%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.57%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.89%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.14%	85.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.07%	91.07%
CHEMBL5028	O14672	ADAM10	81.16%	97.50%

Plants that contains it

• Origanum dictamnus

Cross-Links

• PubChem: 21672624
• LOTUS: LTS0126662
• wikiData: Q105240441