Palmidin A
PubChem CID: 5320384
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| Compound Synonyms | Palmidin A, 17062-55-4, UNII-RF802M0XYX, RF802M0XYX, (9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 2,4,4',5,5'-pentahydroxy-2'-(hydroxymethyl)-7-methyl-, [9,9'-Bianthracene]-10,10'(9H,9'H)-dione, 2,4,4',5,5'-pentahydroxy-2'-(hydroxymethyl)-7-methyl-, Aloeemodin-emodin bianthrone, CHEBI:177506, DTXSID101318495, 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one, Q27288091 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)CccC6=O))cO)ccc6))))))CcccC)ccc6C=O)cc%10ccO)cc6O)))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Anthracenes |
| Description | From roots of Rheum palmatum (Turkey rhubarb) and from cascara. Palmidin A is found in green vegetables. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJTVMANCSQLMCX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.813 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.853 |
| Synonyms | Aloeemodin-emodin bianthrone, Palmidin A, palmidin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(c)=O, cO |
| Compound Name | Palmidin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.408556021052633 |
| Inchi | InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthracenes |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coptis Omeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Coptis Teetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 18. Outgoing r'ship
FOUND_INto/from Stephania Viridiflavens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all