[(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 29fba012-61ac-4f9a-bd27-999fa512e914
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
• InChI: InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29?,32-,33-,34-,37+,38-,39+,40?/m0/s1
• InChI Key: FODTZLFLDFKIQH-VVRSCMOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₄
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43351033 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 12.10

Synonyms

• 21238-33-5
• BCP20938

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	99.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.32%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.07%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.98%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.02%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.93%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.67%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.02%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.66%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.33%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.66%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.55%	94.78%
CHEMBL4208	P20618	Proteasome component C5	82.42%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.01%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.67%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 134695320
• LOTUS: LTS0166995
• wikiData: Q104391696