Lupan-3beta-caffeate
PubChem CID: 44559221
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| Compound Synonyms | lupan-3beta-caffeate, CHEMBL447162 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C39H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNSBJLIUCRFMQF-FIZNNNPCSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -6.304 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.548 |
| Compound Name | Lupan-3beta-caffeate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 590.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.76746761395349 |
| Inchi | InChI=1S/C39H58O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26-27,30-32,34,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,27-,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all