Methyl corosolate

Details

• Internal ID: 4736da7d-37c9-434c-a89c-6b2943a946d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-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
• InChI: InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
• InChI Key: BRZWXKGDPAZBLF-OKUTUCSLSA-N
• Popularity: 12 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: 6.70

Synonyms

• 4518-70-1
• methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-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
• Corosolic Acid Methyl Ester
• CHEMBL394202
• SCHEMBL13637940
• BRZWXKGDPAZBLF-OKUTUCSLSA-N
• DTXSID701316409
• 518M701

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	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.31%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.52%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.13%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.67%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.70%	93.03%
CHEMBL2581	P07339	Cathepsin D	84.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.38%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.82%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.89%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.84%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%
CHEMBL5028	O14672	ADAM10	80.55%	97.50%

Plants that contains it

• Acacia acuminata
• Casimiroa tetrameria
• Clematicissus simsiana
• Colchicum speciosum
• Cormus domestica
• Cunila lythrifolia
• Epimedium pubescens
• Eriobotrya japonica
• Eucalyptus perriniana
• Frasera caroliniensis
• Heliomeris multiflora
• Isodon japonicus
• Ligularia dentata
• Melissa officinalis
• Polylepis australis
• Prunella vulgaris
• Pseudoscleropodium purum
• Rosa laevigata
• Rosa transmorrisonensis
• Senecio leucanthemifolius subsp. vernalis
• Teucrium chamaedrys subsp. nuchense

Cross-Links

• PubChem: 14109751
• NPASS: NPC307335
• ChEMBL: CHEMBL394202
• LOTUS: LTS0250757
• wikiData: Q104945110