Dalbinol
PubChem CID: 44257412
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| Compound Synonyms | Dalbinol, (2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one, LMPK12060040, NS00094576 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | OCC=C)COccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 |
| Inchi Key | MYQAATJJIDGOMQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dalbinol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cOC |
| Compound Name | Dalbinol |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3 |
| Smiles | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084