Kelampayoside B
PubChem CID: 10841818
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| Compound Synonyms | Kelampayoside B, [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((3S,4R,5R)-3,4-dihydroxy-5-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl)methoxy)oxolan-3-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 178494-12-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC(CCC2CCCC(CC3CCCCC3)C2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)COC=O)/C=C/cccccc6)O))O))))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6OC)))OC |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1COC(OCC2CCCC(OC3CCCCC3)O2)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O16 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1COC(OCC2CCCC(Oc3ccccc3)O2)C1 |
| Inchi Key | CKCXDLPHBUFZPH-YVQWANQJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | kelampayoside b |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Kelampayoside B |
| Exact Mass | 640.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 640.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/b7-5+/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC(=C(C=C4)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 | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8814946