Cucurbitacin Q
PubChem CID: 5281323
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| Compound Synonyms | Cucurbitacin Q, 51868-64-5, [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2R,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate, 25383-25-9, Trewinin, CUCURBITACIN Q-1, CHEBI:3952, DTXSID701108406, LMST01010115, NSC306687, NSC-306687, C08805, Q27106270, 19-Norlanosta-5,22-dione, 25-(acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-, (2.alpha.,3.alpha.,9.beta.,10.alpha.,16.alpha.,23E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@@H]O)[C@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CCCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2R,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC2C2CC=C3CCCCC3C12 |
| Inchi Key | LMJMTWXDWFWZHV-CWJYERATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cucurbitacin q |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Cucurbitacin Q |
| Exact Mass | 560.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O |
| 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 Cucumis Melo (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075