[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 92b48ab1-85a6-4e5c-ae01-ea69b0068abc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C=O
• 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)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C=O
• InChI: InChI=1S/C39H54O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22-23,26-27,30-32,34,41-42H,1,10,12,14-21H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34-,36+,37+,38+,39+/m0/s1
• InChI Key: GRALPKTVLYGKSY-NQIZQUFDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄O₅
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.39712482 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 10.10

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	99.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.02%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.78%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.76%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.36%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.54%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.95%	95.89%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	86.40%	83.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.15%	80.78%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.24%	91.03%
CHEMBL3194	P02766	Transthyretin	84.93%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.24%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.81%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	82.18%	94.75%
CHEMBL3524	P56524	Histone deacetylase 4	80.86%	92.97%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.46%	95.50%
CHEMBL233	P35372	Mu opioid receptor	80.19%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162923968
• LOTUS: LTS0070288
• wikiData: Q105015659