[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] 11-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-1,4,5-trihydroxy-14-oxotetracyclo[8.3.1.02,7.08,13]tetradeca-2,4,6,11-tetraene-9-carboxylate
PubChem CID: 100935400
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CC2C3C(C)C1C(C(C)CCCC1CCCCC1)C2C1CCCCC13 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COC=O)CCcccccc6)O))O))))))OC=O)/C=C/C=CCCCC6C=O)C6O)cc7cccc6)O))O))))))))C=O)OCC=O)OC)))Ccccccc6)O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Fluorenes |
| Scaffold Graph Node Level | OC(CCC1CC2C3C(O)C1C(C(O)OCCC1CCCCC1)C2C1CCCCC13)OCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] 11-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-1,4,5-trihydroxy-14-oxotetracyclo[8.3.1.02,7.08,13]tetradeca-2,4,6,11-tetraene-9-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H34O16 |
| Scaffold Graph Node Bond Level | O=C(C=CC1=CC2C3C(=O)C1C(C(=O)OCCc1ccccc1)C2c1ccccc13)OCCc1ccccc1 |
| Inchi Key | RHXAGMUUCXBJAP-VMPITWQZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | helisorin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)/C=C/C(=O)OC, CO, COC(C)=O, cO |
| Compound Name | [3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] 11-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-1,4,5-trihydroxy-14-oxotetracyclo[8.3.1.02,7.08,13]tetradeca-2,4,6,11-tetraene-9-carboxylate |
| Exact Mass | 746.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 746.7 |
| 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/C38H34O16/c1-51-35(47)28(11-16-3-6-22(39)24(41)9-16)53-30(45)8-5-18-13-21-32-19-14-26(43)27(44)15-20(19)38(21,50)34(46)31(18)33(32)37(49)54-29(36(48)52-2)12-17-4-7-23(40)25(42)10-17/h3-10,13-15,21,28-29,31-33,39-44,50H,11-12H2,1-2H3/b8-5+ |
| Smiles | COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC3C4C(C2C(=O)C3(C5=CC(=C(C=C45)O)O)O)C(=O)OC(CC6=CC(=C(C=C6)O)O)C(=O)OC |
| 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 Helicteres Isora (Plant) Rel Props:Reference:ISBN:9788171360536