Vitisinol B
PubChem CID: 11353654
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| Compound Synonyms | vitisinol B, CHEMBL443866 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-hydroxy-3-[(1S,8S,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]benzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C35H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIOBMRCYNQGSIE-KLSCSJJOSA-N |
| Fcsp3 | 0.1142857142857142 |
| Logs | -3.996 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.346 |
| Compound Name | Vitisinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.081906069767443 |
| Inchi | InChI=1S/C35H26O8/c36-16-17-1-10-27(41)24(11-17)31-25-13-23(40)15-29-33(25)34(35(43-29)19-4-8-21(38)9-5-19)26-12-22(39)14-28(42)32(26)30(31)18-2-6-20(37)7-3-18/h1-16,30-31,34-35,37-42H/t30-,31+,34+,35-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients