CID 101601468
PubChem CID: 101601468
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Citrusin A, CHEBI:175979, (2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCC(CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=C/cccccc6)OC)))OCCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O))CO |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC(OC3CCCCO3)CC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | c1ccc(OCCc2ccc(OC3CCCCO3)cc2)cc1 |
| Inchi Key | WHKMPWQXESJAPI-DTFCWUHSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | citrusin a |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cOC, cO[C@@H](C)OC |
| Compound Name | CID 101601468 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145