Garcihombronane G
PubChem CID: 11662818
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| Compound Synonyms | GARCIHOMBRONANE G, (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid, (2E,4Z,6R)-6-((3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylhepta-2,4-dienoic acid, CHEMBL470244, 863889-34-3 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAAJVBKHQHFGTB-DQPQUSLRSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.072 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.058 |
| Compound Name | Garcihombronane G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.557802800000002 |
| Inchi | InChI=1S/C30H46O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h8-10,13,20-21,23-24,31,34H,11-12,14-18H2,1-7H3,(H,32,33)/b10-8-,19-9+/t20-,21+,23+,24-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](/C=C\C=C(/C)\C(=O)O)[C@@]1(CC[C@@]2(C1=CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all