(2R,3R,4S,5S,6R)-2-[[(3R,4R,5S)-3,4-dihydroxy-5-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 45275809
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC/C=C/cccOC))ccc6)OC)))O[C@@H]OC[C@][C@H]5O))O)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CC(COC3CCCCO3)CO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3R,4R,5S)-3,4-dihydroxy-5-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O13 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CC(COC3CCCCO3)CO2)cc1 |
| Inchi Key | XNRNMZHKPPTZBP-AIGGHFQNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cardiofolioside b |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C, cOC, cO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3R,4R,5S)-3,4-dihydroxy-5-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 504.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)18(12)35-21-19(28)22(29,10-33-21)9-32-20-17(27)16(26)15(25)14(8-24)34-20/h3-4,6-7,14-17,19-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16+,17-,19+,20-,21+,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@](CO2)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC)/C=C/CO |
| 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 Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536