(1S,6S,13S)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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: 2d7a592e-d97a-4c3c-837a-12b79ec164ca
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Rotenoid O-glycosides
• IUPAC Name: (1S,6S,13S)-13-hydroxy-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)O)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)[C@@]3([C@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC
• InChI: InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3/t17-,21+,22-,23+,24-,25+,28+,29-/m0/s1
• InChI Key: MLGRWAZPBZFAGL-BVQUKJCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₃
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.18429107 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.29%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.61%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.28%	94.80%
CHEMBL4208	P20618	Proteasome component C5	89.84%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.88%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.66%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.29%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.16%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.86%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.69%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.44%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.15%	97.14%

Plants that contains it

• Amorpha fruticosa
• Dalbergia latifolia
• Dalbergia nitidula

Cross-Links

• PubChem: 154496437
• LOTUS: LTS0077848
• wikiData: Q105166626