gaudichaudiic acid G
PubChem CID: 10603973
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | gaudichaudiic acid G, CHEBI:65951, (2E)-4-[(1S,3aR,5R,16aR)-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,7-tetrahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid, Gaudichaudiate g, (2E)-4-((1S,3aR,5R,16aR)-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,7-tetrahydro-3H,13H-1,5-methanofuro(3,4-g)isochromeno(4,3-b)xanthen-1-yl)-2-methylbut-2-enoic acid, Q27134452, (E)-4-[(1R,2R,21R,23S)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15,19-heptaen-23-yl]-2-methylbut-2-enoic acid, 321905-78-6 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1R,2R,21R,23S)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15,19-heptaen-23-yl]-2-methylbut-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C38H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSMLJRUCZBGQPR-MGSFFUDNSA-N |
| Fcsp3 | 0.4473684210526316 |
| Rotatable Bond Count | 5.0 |
| Compound Name | gaudichaudiic acid G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.734369478260869 |
| Inchi | InChI=1S/C38H40O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10-13,15-16,20,24,40H,1,14,17H2,2-9H3,(H,42,43)/b19-13+/t20-,24+,37+,38-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=C[C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\C)/C(=O)O)C(C)(C)C=C)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients