Nigakihemiacetal C
PubChem CID: 328260
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NIGAKIHEMIACETAL C, 30760-22-6, NSC 306400, Picras-2-en-1-one, 11,12,16-trihydroxy-2-methoxy-, (11alpha,12beta)-, DTXSID50316744, NSC306400, NSC-306400, Picras-2-en-1-one,12,16-trihydroxy-2-methoxy-, (11.alpha.,12.beta.)-, Phenanthro[10, 2,3,3a.beta.,4,5,6a.beta.,7,7a.alpha.,8,11a,11b.alpha.,11c-dodecahydro-1.alpha.,2.beta.,5-trihydroxy-10-methoxy-3.alpha.,8.alpha.,11a.beta.,11c.beta.-tetramethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC4CCCC(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CCC)CCC6=O))C)CCO)CO)CCC6CC%10)OCC6)O))))C)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OCCC4CCCC(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OCCC4CCCC(C12)C43 |
| Inchi Key | XUBQJRDNLZNZRC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nigakihemiacetal-c |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CO, COC(C)O |
| Compound Name | Nigakihemiacetal C |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-18,22-24H,7-8H2,1-5H3 |
| Smiles | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)O)C)O)O)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279