2-[(4aS,4bS,8aS,10aR)-4b,8,8-trimethyl-1-methylidene-4-oxo-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-2-yl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 71615304
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2381685 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(4aS,4bS,8aS,10aR)-4b,8,8-trimethyl-1-methylidene-4-oxo-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-2-yl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUXCVQJWVRCNMX-CYELNHJYSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.505 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.129 |
| Compound Name | 2-[(4aS,4bS,8aS,10aR)-4b,8,8-trimethyl-1-methylidene-4-oxo-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-2-yl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.354820635294119 |
| Inchi | InChI=1S/C29H36O5/c1-18-20(12-15-34-26(33)11-7-19-6-9-22(30)23(31)16-19)17-24(32)27-21(18)8-10-25-28(2,3)13-5-14-29(25,27)4/h6-7,9,11,16-17,21,25,27,30-31H,1,5,8,10,12-15H2,2-4H3/b11-7+/t21-,25-,27+,29-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@H]2C(=O)C=C(C3=C)CCOC(=O)/C=C/C4=CC(=C(C=C4)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
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FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Reference: