Pungiolide B
PubChem CID: 5466839
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| Compound Synonyms | Pungiolide B, NSC644192, NSC-644192 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCC2CC2CC14 |
| Deep Smiles | CC=O)/C=CCOC3CCCCC8C)))OC=O)C5OCCCCCCC7C=C%11C=O)C))))O))C)))OC=O)C5=C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCC2OC2CC14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12'-acetyl-10'-hydroxy-6,9'-dimethyl-4'-methylidene-5-[(Z)-3-oxobut-1-enyl]spiro[4,9-dioxatricyclo[6.3.0.03,5]undecane-11,13'-6,14-dioxatricyclo[8.4.0.03,7]tetradec-11-ene]-5',10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3C=CC4(OC3CC12)C(=O)OC1CCC2OC2CC14 |
| Inchi Key | SWQFFFCGVOKUSC-SREVYHEPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pungiolide b |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)/C=CC1(C)OC1C, CC=C(C)C(C)=O, CO, COC, COC(C)=O |
| Compound Name | Pungiolide B |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H34O9/c1-13-8-21-18(16(4)25(32)35-21)10-23-27(13,34)12-20(17(5)31)29(38-23)19-11-24-28(37-24,7-6-15(3)30)14(2)9-22(19)36-26(29)33/h6-7,12-14,18-19,21-24,34H,4,8-11H2,1-3,5H3/b7-6- |
| Smiles | CC1CC2C(CC3C1(C=C(C4(O3)C5CC6C(O6)(C(CC5OC4=O)C)/C=C\C(=O)C)C(=O)C)O)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145