[(3S,4aR,6aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-6a-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 4326d356-4964-49d7-8053-c435d5936ead
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-6a-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1CCC2(CCC3(C4(CCC5C(C(CCC5(C4C=CC3(C2C1C)O)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)(C)C)C)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4C=C[C@]3([C@@H]2[C@H]1C)O)(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C)C)C
• InChI: InChI=1S/C40H58O5/c1-25-14-18-36(5)22-23-39(8)38(7)20-15-30-35(3,4)32(45-33(42)13-11-27-10-12-28(41)29(24-27)44-9)17-19-37(30,6)31(38)16-21-40(39,43)34(36)26(25)2/h10-13,16,21,24-26,30-32,34,41,43H,14-15,17-20,22-23H2,1-9H3/b13-11+/t25-,26+,30+,31-,32+,34-,36-,37+,38-,39+,40-/m1/s1
• InChI Key: RJCRFHJGGDYWLJ-ARTIPAQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₅
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.42842495 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 10.30

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	99.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.87%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.14%	92.94%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.21%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.54%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.38%	89.62%
CHEMBL221	P23219	Cyclooxygenase-1	86.00%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.70%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.27%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.86%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL3194	P02766	Transthyretin	83.55%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.10%	98.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.83%	96.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.75%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.41%	89.00%

Plants that contains it

• Lawsonia inermis

Cross-Links

• PubChem: 162842073
• LOTUS: LTS0171633
• wikiData: Q105237375