Yadanzioside I
PubChem CID: 10484290
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| Compound Synonyms | Yadanzioside I, CHEMBL506706 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)[C@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C)))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O16 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVXFIBXCQCYPLP-WQZWDNGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7931034482758621 |
| Logs | -2.99 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.669 |
| Synonyms | yadanzioside i |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C(O[C@@H](C)OC)=C(C)C, CC(=O)OC, CO, COC, COC(C)=O |
| Compound Name | Yadanzioside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 642.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.8816634000000032 |
| Inchi | InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29+/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all