Garcihombronane B
PubChem CID: 44559190
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| Compound Synonyms | garcihombronane B, methyl (E,4R,6R)-6-((3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta(a)phenanthren-17-yl)-4-hydroxy-2-methylhept-2-enoate, methyl (E,4R,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoate, CHEMBL512141, 313947-63-6 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (E,4R,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIVHEWNEBOOQEN-DIBHTQSVSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.34 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.802 |
| Compound Name | Garcihombronane B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.912563200000003 |
| Inchi | InChI=1S/C31H50O5/c1-19(26(34)36-8)17-21(32)18-20(2)28(5)13-11-22-23-9-10-24-27(3,4)25(33)12-14-30(24,7)31(23,35)16-15-29(22,28)6/h11,17,20-21,23-25,32-33,35H,9-10,12-16,18H2,1-8H3/b19-17+/t20-,21+,23+,24+,25-,28+,29-,30+,31-/m1/s1 |
| Smiles | C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all