27-p-Coumaroyloxy ursolic acid
PubChem CID: 5459189
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| Compound Synonyms | NSC640464, 27-p-Coumaroyloxy ursolic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O=COCCCC[C@@][C@H]C6=CCC[C@@]%10C)CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@@H]C)CCC6))C))))C=O)O))))))))/C=C/cccccc6))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aS,6bR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H54O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12 |
| Inchi Key | RZHJGXXCTIXCRI-VZJLLYDTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 27-(p-coumaroyloxy) ursolic acid, ursolic acid, 27-p-coumaroyloxy |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, c/C=C/C(=O)OC, cO |
| Compound Name | 27-p-Coumaroyloxy ursolic acid |
| Exact Mass | 618.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24?,25-,29?,30?,31-,33-,36-,37+,38-,39?/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC[C@]2(CCC1C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Aquifolium (Plant) Rel Props:Reference:ISBN:9788185042114