CID 102275330
PubChem CID: 102275330
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| 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 | OC/C=C/CC/C=C/C=O)OC[C@@]O)CO[C@H][C@@H]5O))O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO))))O[C@@H]OC=C[C@@H][C@@H]6[C@H]C)[C@H]C5)O)))))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 | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,4aS,6S,7S,7aR)-1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[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 | C31H46O16 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1 |
| Inchi Key | RAAZLUVKRWKOPP-IXTFQXLOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | inerminoside b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C(=O)OC, CO, CO[C@H](C)OC, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | CID 102275330 |
| Exact Mass | 674.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 674.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6-7,11,16-17,19-25,28-30,32-37,41H,4-5,8-10,12-13H2,1-3H3,(H,38,39)/b14-7+,15-6+/t16-,17-,19+,20-,21+,22-,23+,24-,25+,28+,29+,30+,31-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@H]2[C@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C(=C/CC/C(=C/CO)/C)/C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788185042145