16,17-dimethoxy-6-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Details

• Internal ID: cae08261-691c-4c6e-aa11-77071302cb5f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Rotenoid O-glycosides
• IUPAC Name: 16,17-dimethoxy-6-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO[C@H]6C([C@H]([C@@H](C(O6)CO[C@H]7C(C([C@H](CO7)O)O)O)O)O)O)OC
• InChI: InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19?,23?,24?,25?,27?,28+,29-,30?,31?,33-,34+/m0/s1
• InChI Key: CMQOKNQYLSMKJC-LBKAAJMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₁₆
• Molecular Weight: 704.70 g/mol
• Exact Mass: 704.23163518 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -0.80

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	98.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.18%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	91.25%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.85%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.54%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.09%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.88%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.72%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.61%	97.25%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.46%	89.62%
CHEMBL4208	P20618	Proteasome component C5	85.40%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.86%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.89%	82.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.68%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	82.58%	93.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.03%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.31%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	80.46%	93.31%

Plants that contains it

• Amorpha fruticosa

Cross-Links

• PubChem: 139594566
• LOTUS: LTS0207437
• wikiData: Q104395919