10-Methylstrictosidine
PubChem CID: 25109978
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| Compound Synonyms | 10-Methylstrictosidine, CHEMBL401802 |
|---|---|
| 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))C))))))))))))))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 | 917.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-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 | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36N2O9 |
| Scaffold Graph Node Bond Level | C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 |
| Inchi Key | HNVIJOZSJHJKHW-UWWKPSOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 10-methylstrictosidine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CNC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[nH]c |
| Compound Name | 10-Methylstrictosidine |
| Exact Mass | 544.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.242 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| 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/C28H36N2O9/c1-4-14-16(10-20-22-15(7-8-29-20)17-9-13(2)5-6-19(17)30-22)18(26(35)36-3)12-37-27(14)39-28-25(34)24(33)23(32)21(11-31)38-28/h4-6,9,12,14,16,20-21,23-25,27-34H,1,7-8,10-11H2,2-3H3/t14-,16+,20+,21-,23-,24+,25-,27+,28+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)NC3=C2CCN[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C |
| 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