Polygonimitin B
PubChem CID: 5316774
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| Compound Synonyms | CHEBI:81347, 3-hydroxy-6,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, 3-hydroxy-6,7-dimethyl-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside, C17809, Q27155285 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccc6)C))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-6,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMAOOSUVFZELAH-CMWLGVBASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.928 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.322 |
| Synonyms | polygonimitin b |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Polygonimitin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6650009333333338 |
| Inchi | InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1C)OC3=C(C2=O)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Reynoutria Multiflora (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all