Zeylanidine-B
PubChem CID: 15945066
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Zeylanidine-B, MLS000574840, CHEMBL1538572, HMS2208P23, SMR000156260 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3CCC34CC3C(CC4C)C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@]O)OC=O)C=C5[C@H]OC=O)[C@@][C@H]5O3))CC[C@H][C@]%14C)O3))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC3OC3CCC34OC3C2OC4O)O1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,6S,7R,8S,13R,14S)-8-hydroxy-6,11-dimethyl-10,16-dioxo-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-en-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O9 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CC3OC3CCC34OC3C2OC4=O)O1 |
| Inchi Key | SIFYXRSJHLDEIA-SIWZETMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | zeylanidine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC1=C(C)[C@](C)(O)OC1=O, C[C@@H]1O[C@]1(C)C, C[C@]12O[C@H]1COC2=O |
| Compound Name | Zeylanidine-B |
| Exact Mass | 366.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 366.3 |
| 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/C17H18O9/c1-6-9-10-11-16(25-11,14(20)23-10)5-4-8-15(3,24-8)13(22-7(2)18)17(9,21)26-12(6)19/h8,10-11,13,21H,4-5H2,1-3H3/t8-,10+,11-,13+,15-,16-,17-/m0/s1 |
| Smiles | CC1=C2[C@@H]3[C@H]4[C@@](O4)(CC[C@H]5[C@](O5)([C@H]([C@]2(OC1=O)O)OC(=O)C)C)C(=O)O3 |
| 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 Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006