Kakkalide
PubChem CID: 5490351
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| Compound Synonyms | Kakkalide, 58274-56-9, 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, DTXSID10207003, 4H-1-Benzopyran-4-one, 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-((6-O-beta-D-xylopranosyl-beta-D-glucopyranosyl)oxy)-, 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, SCHEMBL23830145, DTXCID70129494, HY-N4244, AKOS030621547, DA-54592, MS-30682, CS-0032520, E88714, 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))c=O)cco6))cccccc6))OC |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTVAYNGFFDZGDR-CIJVEFAYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 8.0 |
| Synonyms | kakkalide |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Kakkalide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.283052637209306 |
| Inchi | InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all