Methyl brevifolincarboxylate
PubChem CID: 5319518
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| Compound Synonyms | Methyl brevifolincarboxylate, 154702-76-8, CHEBI:66711, methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate, methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate, methylbrevifolin carboxylate, CHEMBL567076, DTXSID20935047, HY-N7647, AKOS040755436, DA-75474, CS-0134956, G88995, Q27135333, Methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrobenzo[d]cyclopenta[b]pyran-1-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CCC2C2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C3CCCCC3C(O)OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P52270, P60174, n.a. |
| Iupac Name | methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O8 |
| Scaffold Graph Node Bond Level | O=C1CCc2c1oc(=O)c1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNWDNAASYHRXMG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.992 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.48 |
| Synonyms | methyl brevifolin carboxylate, methyl brevifolincarboxylate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, c=O, cC(C)=O, cO, coc |
| Compound Name | Methyl brevifolincarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5775648363636368 |
| Inchi | InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3 |
| Smiles | COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Erodium Stephanianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Geranium Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Geranium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ludwigia Octovalvis (Plant) Rel Props:Reference:ISBN:9789327275590 - 8. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all