Isoapetalic acid
PubChem CID: 341189
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| Compound Synonyms | Isoapetalic acid, 34366-34-2, 18196-05-9, 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid, (7S,betaR)-7,8-Dihydro-5-hydroxy-2,2,7beta,8alpha-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b, 7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b:5,4-b/']dipyran-10-propio, (betaR,7S,8S)-7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-beta-propyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-10-propanoic acid, Calofolic acid E, Compound NP-007060, JBA36634, NSC372809, AKOS040739542, NSC-372809, DA-54396, NS00097278 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCCC3CC12 |
| Deep Smiles | CCCCccOCC)CC=O)c6ccc%10OCC)C)C=C6))))))O))))C))))))CC=O)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=C1CCOc2cc3c(cc21)C=CCO3 |
| Inchi Key | JZWLSXINEVHWEP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | apetalic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Isoapetalic acid |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24) |
| Smiles | CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Austroindicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Moonii (Plant) Rel Props:Reference:ISBN:9788185042114