(4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid
PubChem CID: 24879401
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL494628 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PURXKVQXMAJBLE-BOZADOMPSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.672 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.006 |
| Compound Name | (4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8982914000000024 |
| Inchi | InChI=1S/C26H34O11/c1-10-4-5-26(3)14(17(10)24(34)35)8-15(29)13-7-12(6-11(2)28)23(20(31)18(13)26)37-25-22(33)21(32)19(30)16(9-27)36-25/h7,11,14,16,19,21-22,25,27-28,30-33H,4-6,8-9H2,1-3H3,(H,34,35)/t11?,14-,16+,19+,21-,22+,25-,26-/m0/s1 |
| Smiles | CC1=C([C@@H]2CC(=O)C3=C([C@]2(CC1)C)C(=C(C(=C3)CC(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Clerodendrum Bracteatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clerodendrum Calamitosum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Colebrookianum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendrum Cyrtophyllum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clerodendrum Glandulosum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Reference: