Peniisocoumarin A
PubChem CID: 139590011
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| Compound Synonyms | Peniisocoumarin A, dimethyl (1R,2S,3R,4S)-3,4-bis(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)cyclobutane-1,2-dicarboxylate, CHEMBL4177246, CHEBI:209603, 1,2-Dimethyl (1R,2S,3R,4S)-3,4-bis(8-hydroxy-6-methoxy-1-oxo-1H-isochromen-3-yl)cyclobutane-1,2-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | dimethyl (1S,2R,3S,4R)-3,4-bis(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKPNDGDFOIINI-NVPYSNMXSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.972 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.05 |
| Compound Name | Peniisocoumarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.882325600000003 |
| Inchi | InChI=1S/C28H24O12/c1-35-13-5-11-7-17(39-27(33)19(11)15(29)9-13)21-22(24(26(32)38-4)23(21)25(31)37-3)18-8-12-6-14(36-2)10-16(30)20(12)28(34)40-18/h5-10,21-24,29-30H,1-4H3/t21-,22+,23+,24- |
| Smiles | COC1=CC(=C2C(=C1)C=C(OC2=O)[C@@H]3[C@@H]([C@H]([C@H]3C(=O)OC)C(=O)OC)C4=CC5=CC(=CC(=C5C(=O)O4)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients