Bellidifolin
PubChem CID: 5281623
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| Compound Synonyms | Bellidifolin, 2798-25-6, 1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one, Bellidifolium, Bellidifoline, 3-Methoxy-1,5,8-trihydroxyxanthone, 1,5,8-trihydroxy-3-methoxyxanthen-9-one, Xanthen-9-one, 3-methoxy-1,5,8-trihydroxy-, 9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-, CHEBI:3008, CHEMBL185776, 1,5,8-Trihydroxy-3-methoxy-xanthen-9-one, CCRIS 5471, BRN 0288441, Bellidifodin, 3-Methoxy-1,5,8-trihydroxyxanthen-9-one, Xanthen-9-one, 1.1, MLS002473044, X522Q6XJR9, DTXSID30182262, HMS2270C16, CAA79825, HY-N2000, BDBM50155420, AKOS016010654, 1,5,8-trihydroxyl-3-methoxy xanthone, NCGC00247483-01, 3-Methoxy-1,5,8-trihyroxyxanthen-9-one, AC-34445, DA-69974, MS-23889, SMR001397148, CS-0018319, C10053, Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-, AA-504/21125001, Q27067443 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Methyl xanthones, Plant xanthones |
| Deep Smiles | COcccO)ccc6)occc6=O))cO)ccc6O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21397, P22303, P27338, O75164, O15648, Q96QE3, P11473, Q9UNA4, P39748, Q13526 |
| Iupac Name | 1,5,8-trihydroxy-3-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261 |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDIORNFCMMYMLF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.472 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.532 |
| Synonyms | 3-Methoxy-1,5,8-trihydroxyxanthone, Bellidifoline, Bellidifolium, bellidifolin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Bellidifolin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 274.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8570136 |
| Inchi | InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhodiola Heterodonta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stillingia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Reference:ISBN:9788185042145 - 13. Outgoing r'ship
FOUND_INto/from Swertia Nervosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference:ISBN:9788185042084 - 15. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all