Cangoronine
PubChem CID: 9869964
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| Compound Synonyms | Cangoronine, CHEMBL1651341, (2R,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid, (2S,4AS,6ar,6BS,8ar,12as,12BR,14as,14BR)-8a-formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydropicene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4aS,6aR,6aR,8aR,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDOKUYLTAYCBST-GKMFGOQDSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.724 |
| Compound Name | Cangoronine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.486697400000002 |
| Inchi | InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20?,21?,22-,25-,26-,27-,28-,29+,30+/m1/s1 |
| Smiles | CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Poisonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all