Cochinensoxanthone
PubChem CID: 53355018
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| Compound Synonyms | Cochinensoxanthone, CHEBI:67546, CHEMBL1782239, DTXSID301104614, Q27136015, (3S)-6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,4-dihydro-3,5,10-trihydroxy-2,2-dimethyl-2H,12H-pyrano[2,3-a]xanthen-12-one, (3S)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,10-trihydroxy-2,2-dimethyl-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one, 1287255-28-0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,10-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZOFBXLMLDTZJM-NAVGAYGYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.106 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.821 |
| Compound Name | Cochinensoxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.846665482352943 |
| Inchi | InChI=1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-24(31)20-14-22(30)28(4,5)34-27(20)23-25(32)19-13-17(29)10-12-21(19)33-26(18)23/h7,9-10,12-13,22,29-31H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C[C@@H](C(O3)(C)C)O)C(=O)C4=C(O2)C=CC(=C4)O)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all