22-Deoxoisocucurbitacin D
PubChem CID: 5474792
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| Compound Synonyms | 22-Deoxoisocucurbitacin D, 17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione, 15371-77-4, (10alpha,23E)-3alpha,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5,23-diene-2,11-dione, CHEBI:168010, 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O=CCCC=CCCC6C)C=O)CCC6C)CCC5CC/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6O))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Lagenaria siceraria (bottle gourd). 22-Deoxoisocucurbitacin D is found in green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cucurbitacins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 |
| Inchi Key | LTAMPOZNZZLEID-FMIVXFBMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 22-Deoxoisocucurbitacin D, 22-deoxoisocucurbitacin d |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(C)=O, CC=C(C)C, CO |
| Compound Name | 22-Deoxoisocucurbitacin D |
| Kingdom | Organic compounds |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Gi Absorption | True |
| 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/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ |
| Smiles | CC1(C(C(=O)CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C/C=C/C(C)(C)O)O)O)C)C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cucurbitacins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9788171360536