Amorphin
PubChem CID: 11480084
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amorphin, 4207-90-3, (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one, (1S,6R,13S)-16,17-dimethoxy-6-(3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyprop-1-en-2-yl)-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-12-one, DTXSID90962264, XA161652, 2-[1-[[(6-O-?-L-Arabinopyranosyl-?-D-glucopyranosyl)oxy]methyl]vinyl]-1,2,12,12a-tetrahydro-8,9-dimethoxy- (7CI), (2R,6aS,12aS)-2-[1- [[(6-O-?-L-Arabinopyranosyl-?-D-glucopyranosyl)oxy]methyl]ethenyl]-1,2,12,12a-tetrahydro-8,9-dimethoxy[1]benzopyrano[3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CCC2CCCCC2)C1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)CO[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | CC(COC1CCCC(COC2CCCCO2)O1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H40O16 |
| Scaffold Graph Node Bond Level | C=C(COC1CCCC(COC2CCCCO2)O1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1 |
| Inchi Key | CMQOKNQYLSMKJC-ABEMJNOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | amorphin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, CO[C@@H](C)OC, cC(C)=O, cOC |
| Compound Name | Amorphin |
| Exact Mass | 704.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 704.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Reference:ISBN:9788185042053