Inerminoside A
PubChem CID: 11972489
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| Compound Synonyms | Inerminoside A, NSC671303 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCCCC/C=C/C=O)OC[C@]O)CO[C@@H]C5O))OCCOCCC6O))O))CO))))OCOC=CCC6[C@@]C)O)CC5)))))C=O)O)))))))))))))))))C)))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1COC(OC2CCCOC2OC2OCCC3CCCC32)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,7S)-1-[3-[(2R,4R)-3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O16 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1 |
| Inchi Key | FLJKFRKXSGKIEW-WNHSSLGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | inerminoside a, inerminoside a(2'-o-[5"-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-mussaenosidic acid) |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC(C)OC1CCC(C(=O)O)=CO1, CO[C@H](C)OC |
| Compound Name | Inerminoside A |
| Exact Mass | 676.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 676.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27-,28?,29+,30-,31-/m0/s1 |
| Smiles | CC(CC/C=C(\C)/C(=O)OC[C@@]1(CO[C@@H](C1O)OC2C(C(C(OC2O[C@H]3C4C(CC[C@]4(C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788185042145