Dalbin
PubChem CID: 44257405
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dalbin, Dalbinol O-glucoside, CHEBI:185180, LMPK12060031, NS00094577, 13-hydroxy-16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | OCCOCOCC=C)COccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)OC)))OC))))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | CC(COC1CCCCO1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroxy-16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)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 | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H32O13 |
| Scaffold Graph Node Bond Level | C=C(COC1CCCCO1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1 |
| Inchi Key | MLGRWAZPBZFAGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dalbin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)OC, cC(C)=O, cOC |
| Compound Name | Dalbin |
| Exact Mass | 588.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 588.6 |
| 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/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3 |
| Smiles | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)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 Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9788185042084