Picrasinoside B
PubChem CID: 44576016
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| Compound Synonyms | PICRASINOSIDE B, CHEMBL451890 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C)C(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)C=CC6=O))OC)))C)))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(O)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2S,6S,7S,9R,11S,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O11 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC(OC4CCCCO4)CC4C=CC(=O)C(C12)C43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBJUWMYAOGSXPY-NBTOIYHCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.649 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.735 |
| Synonyms | picrasinoside b |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=CC)C(C)=O, COC(C(C)=O)=C(C)C, C[C@@H](OC)O[C@@H](C)OC |
| Compound Name | Picrasinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.345725400000001 |
| Inchi | InChI=1S/C28H40O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11,13-14,16-21,24,26,29-32H,8-10H2,1-6H3/t11-,13+,14+,16-,17-,18+,19-,20+,21-,24+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)C)C)OC |
| 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 Picrasma Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all