Bryophyllin B
PubChem CID: 44575928
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| Compound Synonyms | Bryophyllin B, CHEMBL486882 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CC2CCC45CCCCC4CCC3C25)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O[C@H]C[C@@H]OC=O)C)))[C@@][C@]C6)O)CC[C@@H][C@@H]6[C@H]O[C@@H]9O)))C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CC2OCC45CCCCC4CCC3C25)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,7R,10S,11R,14S,16S,18R,19S)-2,10,14,16-tetrahydroxy-6-methyl-7-(6-oxopyran-3-yl)-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O9 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CC2OCC45CCCCC4CCC3C25)co1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJJFGJIZGZSCBF-LMFPGIEDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.299 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.454 |
| Synonyms | bryophyllin b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)O, c=O, coc |
| Compound Name | Bryophyllin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1218609428571444 |
| Inchi | InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-,25-,26+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H](C[C@@]2([C@@]13[C@@H]4[C@@H](CC2)[C@]5(CC[C@@H]([C@]5(C[C@H]4O[C@@H]3O)C)C6=COC(=O)C=C6)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Kalanchoe Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all