1-[[(2S,3R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID: 162998835
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=CC[C@H]6C=C)))Ccncccc6[nH]cc5cccc6))))))))))C=O)O)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[[(2S,3R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30N2O11 |
| Scaffold Graph Node Bond Level | C1=CC(Cc2nccc3c2[nH]c2ccccc23)CC(OC2CCCCO2)O1 |
| Inchi Key | APMZCJQXEGDAIT-CUJDXFFSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 10-deoxycordifoline |
| Esol Class | Soluble |
| Functional Groups | C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cC(=O)O, c[nH]c, cnc |
| Compound Name | 1-[[(2S,3R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Exact Mass | 570.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.185 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 570.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14?,20-,22-,23+,24-,27+,28+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H](C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Haldina Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792