Neopulchellin
PubChem CID: 12309649
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| Compound Synonyms | Neopulchellin, NSC 145915, CHEMBL519381, Azuleno(6,5-b)furan-2(3H)-one, decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,5alpha,7alpha,7aalpha,8alpha,9aalpha))-, 28230-81-1, BDBM50433460 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C[C@H]OC=O)C=C)[C@H]5C[C@][C@H]%10[C@@H]O)C[C@H]5O)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., P01103 |
| Iupac Name | (3aR,5R,5aS,6S,8R,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCCC3CC12 |
| Inchi Key | BPUNWVGCTMEMKQ-XNPDFKGTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neopulchellin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CO |
| Compound Name | Neopulchellin |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3O)O)C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042138