[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 3c396375-dda2-47f9-83ba-848c0ab968e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC6C(C(C(CO6)OC(=O)C=CC7=CC=C(C=C7)O)O)O)C)C)O)(C)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)C
• InChI: InChI=1S/C44H64O8/c1-40(2)31-15-11-27-24-42(5)21-18-32-41(3,4)35(20-23-44(32,7)33(42)16-14-29(27)43(31,6)22-19-34(40)46)52-39-38(49)37(48)30(25-50-39)51-36(47)17-10-26-8-12-28(45)13-9-26/h8-13,17,29-35,37-39,45-46,48-49H,14-16,18-25H2,1-7H3/b17-10+/t29-,30-,31-,32-,33-,34-,35-,37-,38+,39-,42-,43+,44-/m0/s1
• InChI Key: YZQIFKLWKKIFBP-CIUKDSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₈
• Molecular Weight: 721.00 g/mol
• Exact Mass: 720.46011900 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 8.30

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	98.15%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.24%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.64%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.84%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.32%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.13%	90.17%
CHEMBL325	Q13547	Histone deacetylase 1	87.63%	95.92%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.51%	97.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.33%	89.44%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.20%	97.28%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.03%	93.99%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.90%	85.31%
CHEMBL242	Q92731	Estrogen receptor beta	82.38%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.22%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.40%	85.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.26%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.64%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.49%	83.57%
CHEMBL1937	Q92769	Histone deacetylase 2	80.05%	94.75%

Plants that contains it

• Lycopodiella inundata

Cross-Links

• PubChem: 163194848
• LOTUS: LTS0075459
• wikiData: Q105369399