Yadanzigan
PubChem CID: 76307878
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| Compound Synonyms | YADANZIGAN, CHEMBL2228451 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-11-[(2R,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-en-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O14 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLBAPTKVDVXEGQ-DCGYBIAKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.726 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.524 |
| Synonyms | yadanzigan |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | Yadanzigan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 574.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.46387120000000287 |
| Inchi | InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)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