7-Methoxyepigambogic acid
PubChem CID: 45270567
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| Compound Synonyms | 7-Methoxyepigambogic acid, (2Z)-4-((1S,2S,8S,17R,19R)-12-Hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0,.0,.0,.0,)docosa-4(13),5,9,11,15-pentaen-19-yl)-2-methylbut-2-enoate, (2Z)-4-[(1S,2S,8S,17R,19R)-12-Hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0,.0,.0,.0,]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate, (Z)-4-((1S,2S,8S,17S,19R)-12-hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaen-19-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1S,2S,8S,17S,19R)-12-hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid, CHEMBL540977, 1097190-76-5 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-4-[(1S,2S,8S,17S,19R)-12-hydroxy-17-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C39H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFBTVWAAPNXXAP-MPHWQDBDSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -3.186 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.006 |
| Compound Name | 7-Methoxyepigambogic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.895985600000001 |
| Inchi | InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36-,37+,38-,39+/m0/s1 |
| Smiles | CC(=CCC[C@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients