Paniculoside III
PubChem CID: 21593625
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| Compound Synonyms | Paniculoside III, 60129-65-9, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, DTXSID801136068, AKOS032962745, CS-0023247, Kaur-16-en-18-oic acid, 11-hydroxy-15-oxo-, I(2)-D-glucopyranosyl ester, (4I+/-,11I(2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCC2C1CCC13CC(CCC21)C(C)C3C |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C4CCCC(C(O)OC5CCCCO5)C4CCC3(C2)C1O |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1C3 |
| Inchi Key | JSKLOHJUYDOADP-DQGZFUNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | paniculosides iii |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CO, CO[C@H](C)OC(C)=O |
| Compound Name | Paniculoside III |
| Exact Mass | 494.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H38O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-20,22,27-31H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,22+,24-,25-,26-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenostemma Lavenia (Plant) Rel Props:Reference:ISBN:9788172362089