Cochinchinone B
PubChem CID: 11619632
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| Compound Synonyms | COCHINCHINONE B, CHEBI:65647, 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one, 1,3,6,7-tetrahydroxy-2-(3-methyl-2-butenyl)-5-(3,7-dimethyl-2,6-octadienyl)xanthone, 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 5-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 5-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one, CHEMBL1173563, Q27134117, 878632-37-2 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Is Pains | True |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRQRZDHZRAXLKZ-LICLKQGHSA-N |
| Fcsp3 | 0.3214285714285714 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Cochinchinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.823465482352942 |
| Inchi | InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients