methyl (Z)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate

Details

• Internal ID: d4f4ab07-6ba4-4c48-a5d4-b3b915e23ad4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: methyl (Z)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C2C(OCC2(C3CCC4(C(OC(=O)C5C4(C3(C1OC(=O)C)C)O5)C6=COC=C6)C)C=CC(=O)OC)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]2[C@@](COC2(C)C)([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3([C@@H]1OC(=O)C)C)O5)C6=COC=C6)C)/C=C\C(=O)OC
• InChI: InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9-/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1
• InChI Key: DJFLHRMMRIDIKR-CQDHSQNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₁
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.24141202 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 2.90

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	99.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.76%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.06%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.06%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	84.72%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.35%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.91%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	83.87%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.27%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.10%	94.00%
CHEMBL5028	O14672	ADAM10	81.81%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.07%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.72%	92.50%

Plants that contains it

• Atalantia buxifolia

Cross-Links

• PubChem: 101711968
• LOTUS: LTS0133020
• wikiData: Q104982105