Ncnuksmlrptjbc-nxtblzeosa-
PubChem CID: 21636022
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| Compound Synonyms | SCHEMBL16029264, NCNUKSMLRPTJBC-NXTBLZEOSA-, InChI=1/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC3C(C)CC(CCC4CCCCC4)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1C(O)CC(COC3CCCCO3)C12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O10 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1C(=O)C=C(COC3CCCCO3)C12 |
| Inchi Key | NCNUKSMLRPTJBC-NXTBLZEOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | picriside a |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CC1=CC(=O)C(=C(C)C)C1, CO, CO[C@@H](C)OC |
| Compound Name | Ncnuksmlrptjbc-nxtblzeosa- |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picris Hieracioides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729