CID 101637361
PubChem CID: 101637361
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| Compound Synonyms | 4,5-Dihydroniveusin A, CHEBI:175970, [(1R,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC(CCC2C1C)C3 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OCCC[C@H]OC=O)C=C)[C@H]5[C@@H]C[C@]O[C@]%12O)C[C@@H]5O)))))C)))OC=O)/C=CC))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(CCC21)O3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCC(CCC12)O3 |
| Inchi Key | SNUZCOSRHAIVKC-KABXGVFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,5-dihydroniveusin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@](C)(O)OC |
| Compound Name | CID 101637361 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5-/t12?,13-,14-,15+,16-,19-,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(C(C[C@@H]3[C@H]1C(=C)C(=O)O3)CO)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792