Schisantherin D
PubChem CID: 163067
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| Compound Synonyms | Schisantherin D, 64917-82-4, schizantherin D, UNII-9DKR8Q4EZC, 9DKR8Q4EZC, SHISANTHERIN D, Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer, [(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate, CYCLOOCTA(1,2-F:3,4-F')BIS(1,3)BENZODIOXOLE-5,6-DIOL, 5,6,7,8-TETRAHYDRO-13,14-DIMETHOXY-6,7-DIMETHYL-, 5-BENZOATE, (5S,6S,7S,13AS)-, CHEMBL475880, DTXSID901316924, HY-N7543, FS-8817, DA-77752, CS-0133042, Q27272401 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGEJVRVFUGSAJF-SSEZWIOCSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -5.121 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.599 |
| Compound Name | Schisantherin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.168537115789475 |
| Inchi | InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3/t15-,27-,29-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients