methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

• Internal ID: a455348f-017d-4d5a-8236-59ee7b7995a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C=CC6=CC(=C(C=C6)O)O)C)(C)C)O)C)C(=O)OC
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)O)C)C(=O)OC
• InChI: InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,37-,38+,39-,40-/m0/s1
• InChI Key: SDHJQTVVRKHROZ-JSFQDESESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₇
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.40260412 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 9.10

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	99.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.86%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.49%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.57%	95.89%
CHEMBL233	P35372	Mu opioid receptor	87.08%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.29%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.64%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.60%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.61%	92.62%
CHEMBL5028	O14672	ADAM10	83.49%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.19%	97.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.54%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.89%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.40%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Durio zibethinus

Cross-Links

• PubChem: 102242317
• LOTUS: LTS0077974
• wikiData: Q105250644