Robustic Acid
PubChem CID: 54677407
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| Compound Synonyms | Robustic acid, 5307-59-5, DTXSID30201149, 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-8-one, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-5-methoxy-3-(p-methoxyphenyl)-8,8-dimethyl-, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-, Robustate, 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-8-one, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 4-hydroxy-5-methoxy-3-(p-methoxyphenyl)-8,8-dimethyl-, Spectrum_000556, SpecPlus_000613, Spectrum2_001165, Spectrum3_001802, Spectrum4_001592, Spectrum5_000304, BSPBio_003383, KBioGR_002204, KBioSS_001036, SPECTRUM240673, DivK1c_006709, SCHEMBL572212, SPBio_001149, CHEMBL400777, SCHEMBL15941305, CHEBI:92953, KBio1_001653, KBio2_001036, KBio2_003604, KBio2_006172, KBio3_002886, DTXCID80123640, CCG-39045, LMPK12160025, AKOS040753805, NCGC00095552-01, NCGC00095552-02, AO-166/21204010, SR-05000002632, SR-05000002632-1, BRD-K54411430-001-02-5, Q27164688, 4-Hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one #, 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-8-pyrano[3,2-g][1]benzopyranone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6))OC)))))))))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O6 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 |
| Inchi Key | MBZKDBQDALOSRP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | robustic acid |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Robustic Acid |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Reference:ISBN:9770972795006