CID 5281317
PubChem CID: 5281317
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| Compound Synonyms | CUCURBITACIN C, 5988-76-1, [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, Cucurbitacine (C), DTXSID90208593, CHEBI:3942, SCHEMBL10307353, NSC94744, LMST01010105, C08795, Q27106262, 19-nor-9.beta.,23-diene-11,22-dione, 3.beta.,16.alpha.,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate, 19-Norlanosta-5,22-dione, 25-(acetyloxy)-3,16,20-trihydroxy-9-(hydroxymethyl)-, (3.beta.,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 | OC[C@@]C=O)C[C@][C@@][C@@H]6CC=C[C@H]%10CC[C@@H]C6C)C))O)))))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))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 | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC2C2CC=C3CCCCC3C12 |
| Inchi Key | DGIGXLXLGBAJJN-TUOUHCSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cucurbitachin c, cucurbitacin c |
| 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 | CID 5281317 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,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]3CC[C@@H](C4(C)C)O)CO)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
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FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Luffa Echinata (Plant) Rel Props:Reference:ISBN:9788185042053