Scortechinone W
PubChem CID: 11678846
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| Compound Synonyms | SCORTECHINONE W, (7S)-7-((E)-3-carboxybut-2-enyl)-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo(11.7.0.03,11.04,8.015,19)icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid, (7S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid, CHEMBL510785, 863024-48-0 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C34H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZCGEJLHEWDOTR-SJDNDDLKSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -2.693 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.211 |
| Compound Name | Scortechinone W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.784796145454547 |
| Inchi | InChI=1S/C34H38O10/c1-15(2)10-11-18-27-21(26(36)24-28(18)42-17(4)32(24,5)6)25(35)19-14-20(41-9)22-23(29(19)43-27)33(7,8)44-34(22,31(39)40)13-12-16(3)30(37)38/h10,12,14,17,36H,11,13H2,1-9H3,(H,37,38)(H,39,40)/b16-12+/t17?,34-/m0/s1 |
| Smiles | CC1C(C2=C(O1)C(=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C(O[C@]5(C/C=C(\C)/C(=O)O)C(=O)O)(C)C)OC)CC=C(C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients