Interiotherin A
PubChem CID: 21125391
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| Compound Synonyms | Interiotherin A, (-)-Interiotherin A, CHEBI:66082, [(11R,12S,13S)-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)benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, benzoate(5R,6S,7S,13aS), ((11R,12S,13S)-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, (11S,12R,13S)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl benzoic acid, (11S,12R,13S)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0,.0,.0,]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl benzoic acid, CHEMBL484669, Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, benzoate, (5R,6S,7S,13aS)-, Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, benzoate, stereoisomer, FS-7517, Q27134595 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(11R,12S,13S)-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 | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBGKPRSARHEFAG-CCHLGUQTSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -6.386 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.322 |
| Compound Name | Interiotherin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.853717000000002 |
| Inchi | InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)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 Interior (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients