(1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione

Details

• Internal ID: c515bdbe-e7ec-452c-87ba-fa68aa53632d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
• IUPAC Name: (1R,4S,7R,9S,14R)-7-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione
• SMILES (Canonical): CC12CCC34COC(=O)C35C(C=CC4C1(CC(O2)C6=COC=C6)C)C7C=C(C5O7)C8CC9(C(CCC12C9=CC=CC1C(=O)OC2)C(=O)O8)C
• SMILES (Isomeric): C[C@@]12CC[C@@]34COC(=O)[C@]35[C@H](C=C[C@@H]4[C@]1(C[C@H](O2)C6=COC=C6)C)[C@@H]7C=C([C@H]5O7)[C@H]8C[C@]9([C@H](CC[C@]12C9=CC=C[C@H]1C(=O)OC2)C(=O)O8)C
• InChI: InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1
• InChI Key: XBEKEEHRCHYJLE-KUIBVCACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₂O₉
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.28288291 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 3.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.79%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.54%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	86.64%	92.51%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.52%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.32%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	86.03%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.00%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.58%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.25%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.22%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.02%	96.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.62%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%

Plants that contains it

• Salvia wagneriana

Cross-Links

• PubChem: 163056956
• LOTUS: LTS0072440
• wikiData: Q105324348