10-Chlorostrictosidine
PubChem CID: 25109977
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| Compound Synonyms | 10-Chlorostrictosidine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| 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 | C=C[C@@H][C@@H]OC=C[C@H]6C[C@@H]NCCcc6[nH]cc5cccc6))Cl))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H33ClN2O9 |
| Scaffold Graph Node Bond Level | C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 |
| Inchi Key | STDXSZDVENMCIG-UOLVONRJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 10-chlorostrictosidine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CNC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cCl, c[nH]c |
| Compound Name | 10-Chlorostrictosidine |
| Exact Mass | 564.187 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.187 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 565.0 |
| 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 |
| Inchi | InChI=1S/C27H33ClN2O9/c1-3-13-15(9-19-21-14(6-7-29-19)16-8-12(28)4-5-18(16)30-21)17(25(35)36-2)11-37-26(13)39-27-24(34)23(33)22(32)20(10-31)38-27/h3-5,8,11,13,15,19-20,22-24,26-27,29-34H,1,6-7,9-10H2,2H3/t13-,15+,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=C(N3)C=CC(=C4)Cl)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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075