Alatanin C
PubChem CID: 44256751
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| Compound Synonyms | Alatanin C, LMPK12010146 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COccc/C=C/C=O)OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O))))))))))ccc6O))OC |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCCCC4OC3C3CCCCC3)O2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,6R)-6-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H41O20+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OCC2CCCC(Oc3cc4ccccc4[o+]c3-c3ccccc3)O2)O1 |
| Inchi Key | UOEASSRAYLSNGX-VSBRXGEJSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | alatanin c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Alatanin C |
| Exact Mass | 817.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 817.219 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 817.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26?,27?,30-,31-,32?,33?,34?,35?,37-,38-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OCC3[C@H](C(C([C@@H](O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Reference:ISBN:9788185042145