(1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,9-triol
PubChem CID: 46230149
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| Compound Synonyms | CHEMBL601296 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C28H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRKQVFGKIFSZIN-QWMXJGQVSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.175 |
| Compound Name | (1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.643716541176471 |
| Inchi | InChI=1S/C28H22O6/c29-16-8-4-14(5-9-16)23-20-12-18(31)13-21(32)24(20)26-25-19(27(23)33)2-1-3-22(25)34-28(26)15-6-10-17(30)11-7-15/h1-13,23,26-33H/t23-,26-,27-,28+/m0/s1 |
| Smiles | C1=CC2=C3[C@@H]([C@H](OC3=C1)C4=CC=C(C=C4)O)C5=C(C=C(C=C5O)O)[C@@H]([C@H]2O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients