Cassigarol A
PubChem CID: 129314
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| Compound Synonyms | Cassigarol A, 106387-02-4, 10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol, 5H-Dibenzo(a,d)cycloheptene-2,3,6,8-tetrol, 11-(3,4-dihydroxyphenyl)-5-((3,5-dihydroxyphenyl)methyl)-10,11-dihydro-, 10-(3,4-dihydroxyphenyl)-2-((3,5-dihydroxyphenyl)methyl)tricyclo(9.4.0.03,8)pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol, DTXSID70909995, 11-(3,4-Dihydroxyphenyl)-5-[(3,5-dihydroxyphenyl)methyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,3,6,8-tetrol |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJCXTMZZGQRDQF-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.928 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.227 |
| Compound Name | Cassigarol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.998983733333334 |
| Inchi | InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2 |
| Smiles | C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients