Rubiprasin B
PubChem CID: 21594133
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| Compound Synonyms | Rubiprasin B, 125263-66-3, [(3S,4aR,6aR,6aS,6bS,8aR,12aR,14aR,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate, AKOS032962731 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=O)[C@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))O)))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aR,6aR,6aS,6bS,8aR,12aR,14aR,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWMSDMQWKMSCJR-WWPUQACTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9375 |
| Logs | -5.754 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.359 |
| Synonyms | rubiprasin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO |
| Compound Name | Rubiprasin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| 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 |
| Esol | -7.789736800000004 |
| Inchi | InChI=1S/C32H52O4/c1-20(33)36-25-11-12-29(7)21(27(25,4)5)10-13-30(8)22(29)18-24(34)32(35)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-23,25,35H,10-19H2,1-9H3/t21-,22+,23+,25-,28+,29-,30+,31-,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C |
| Nring | 5.0 |
| 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 Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all