Zanthpodocarpin B
PubChem CID: 50941633
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| Compound Synonyms | Zanthpodocarpin B, (6R,7S)-6-((3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-7a-(4-((3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenoxy)-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one, (6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one, CHEMBL1642567 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C41H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQIZMJRFMKUWCE-XBYYPRNESA-N |
| Fcsp3 | 0.4878048780487805 |
| Logs | -5.006 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.198 |
| Compound Name | Zanthpodocarpin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.745573618181819 |
| Inchi | InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+,26+,35+,36+,37-,38+,39-,40+,41?/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)[C@H]4[C@@H](C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)[C@@H]7[C@@H]8CO[C@H]([C@@H]8CO7)C9=CC(=C(C=C9)O)OC)OC)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Podocarpum (Plant) Rel Props:Source_db:npass_chem_all