Dalpanol O-glucoside
PubChem CID: 14779760
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| Compound Synonyms | Dalpanol O-glucoside, 16,17-dimethoxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-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, 16,17-dimethoxy-6-(2-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-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, CHEBI:168304, LMPK12060004, 52059-86-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CC(CCC4CCCCC4)CC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | OCCOCOCCOccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OC)))OC)))))))))))))))C)C)))CCC6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OC(COC4CCCCO4)CC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-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 | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O12 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CC(COC1CCCCO1)O3 |
| Inchi Key | XLAVQLXQQIQYSX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dalpanol-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC(C)=O, cOC |
| Compound Name | Dalpanol O-glucoside |
| Exact Mass | 574.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H34O12/c1-29(2,41-28-26(34)25(33)24(32)19(10-30)40-28)21-8-14-15(38-21)6-5-12-23(31)22-13-7-17(35-3)18(36-4)9-16(13)37-11-20(22)39-27(12)14/h5-7,9,19-22,24-26,28,30,32-34H,8,10-11H2,1-4H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)OC6C(C(C(C(O6)CO)O)O)O |
| 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 Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084