Deoxymorellin
PubChem CID: 635828
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| Compound Synonyms | Deoxymorellin, 1064-34-2, Morellin, deoxy-, 12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione, 1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-, 1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, [1R-(1.alpha.,3a.beta.,5.alpha.,14aS*)]-, 1,5-Methano-1H,7H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-buten-1-yl)-, (1R,3aS,5S,14aS)-, 12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dione, CHEBI:229099, FS-7494, 1,5-Methano-1H,7H,11H-furo(3,4-g)pyrano(3,2-b)xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-1,13-bis(3-methyl-2-butenyl)-, (1R-(1alpha,3abeta,5alpha,14aS*))-, 12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0(2),(1)?.0(2),(1)?.0?,(1)(3).0?,(1)(1)]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-hydroxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C33H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZQQLPACAVHZQT-UHFFFAOYSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.427 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.072 |
| Compound Name | Deoxymorellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.194644353846157 |
| Inchi | InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients