[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-2-yl]methyl acetate
PubChem CID: 102107503
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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 | CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6[C@@H]O[C@H]COC=O)C))))[C@@H][C@H][C@H]6O))O))O))))))occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 |
| Inchi Key | GPHUXNDOOHMAOE-LNVHJQEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | tremasperin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-2-yl]methyl acetate |
| Exact Mass | 650.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 650.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34O16/c1-11(32)42-10-19-23(36)24(37)26(39)29(44-19)21-17(45-30-27(40)25(38)22(35)18(9-31)46-30)8-15(34)20-14(33)7-16(43-28(20)21)12-3-5-13(41-2)6-4-12/h3-8,18-19,22-27,29-31,34-40H,9-10H2,1-2H3/t18-,19-,22+,23+,24-,25-,26-,27-,29+,30-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Trema Cannabina (Plant) Rel Props:Reference:ISBN:9788185042114