Methyl maslinate

Details

• Internal ID: 24e0e02f-cefc-4ec3-9ec6-d8b359929cfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)OC)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H](C3(C)C)O)O)C
• InChI: InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1
• InChI Key: OTDUGESKRJHFHR-SUXCAEKLSA-N
• Popularity: 18 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: 6.80

Synonyms

• 22425-82-7
• CHEMBL202346
• methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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
• orb1296845
• BDBM50175875
• HY-N10452
• AKOS040763843
• TS-10222
• CS-0530808
• 425M827
• (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• methyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

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	98.22%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.19%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.74%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.06%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.85%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.79%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.67%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.50%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.54%	91.07%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.60%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.97%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.05%	93.03%

Plants that contains it

• Acacia acuminata
• Cormus domestica
• Crataegus monogyna
• Cunila lythrifolia
• Epimedium pubescens
• Eriobotrya japonica
• Eucalyptus perriniana
• Euptelea polyandra
• Ficus carica
• Frasera caroliniensis
• Isodon japonicus
• Musanga cecropioides
• Myrianthus serratus
• Polylepis australis
• Pseudoscleropodium purum
• Teucrium chamaedrys subsp. nuchense

Cross-Links

• PubChem: 13653327
• NPASS: NPC136313
• ChEMBL: CHEMBL202346
• LOTUS: LTS0241652
• wikiData: Q104397425