Interiotherin B
PubChem CID: 20839677
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Interiotherin B, CHEBI:66083, [(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] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-13,14-dimethoxy-6,7-dimethylcycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-yl ester, (2Z)-, ((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) (Z)-2-methylbut-2-enoate, (11R,12R,13R)-12-Hydroxy-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 (2E)-2-methylbut-2-enoic acid, (11R,12R,13R)-12-Hydroxy-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 (2E)-2-methylbut-2-enoic acid, 181701-07-5, ()-Interiotherin B, CHEMBL490161, Q27134596, 2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-13,14-dimethoxy-6,7-dimethylcycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-yl ester, stereoisomer |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| 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] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIOQRWNZGHZFHB-UFZBKZSQSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.102 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.341 |
| Compound Name | Interiotherin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 498.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6384402666666675 |
| Inchi | InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients