3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate
PubChem CID: 197727
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| Compound Synonyms | DTXSID30965032, 3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H]C6O)[C@@H][C@H]OC=O)C)))CC[C@]C6C9)O[C@]5O)[C@H]CC7))OC=O)C)))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H55NO11 |
| Scaffold Graph Node Bond Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRZLKBPAQMKVJY-XVLBHNOVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.732 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.668 |
| Synonyms | neogermitrine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC(C)=O, CO[C@@](C)(C)O |
| Compound Name | 3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 677.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 677.378 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 677.8 |
| 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 | -4.818658400000002 |
| Inchi | InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24?,25-,26-,27+,28+,29+,30-,32-,33+,34?,35?,36-/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Veratrum Eschscholtzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all