Hydroxytuberosone
PubChem CID: 4302704
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| Compound Synonyms | Hydroxytuberosone, 95456-43-2, (+)-Hydroxytuberosone, 1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one, HY-N4025, VDA45643, AKOS040761855, 3H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-one,6,6a,13a,13b-tetrahydro-6a,13b-dihydroxy-10,10-dimethyl-, DA-54188, CS-0024469 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CC5CCCCC5CC4CC23)C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | O=CC=CCC=C6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O)))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC2C(C1)OCC1C3CC4CCCOC4CC3OC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)OCC1c3cc4c(cc3OC21)OCC=C4 |
| Inchi Key | PDSPTIAGLVOKKO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hydroxytuberosone |
| Esol Class | Soluble |
| Functional Groups | CO, COC1=CC(=O)C=CC1, cC=CC, cOC |
| Compound Name | Hydroxytuberosone |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| 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/C20H18O6/c1-18(2)5-3-11-7-13-15(9-14(11)26-18)25-17-19(22)6-4-12(21)8-16(19)24-10-20(13,17)23/h3-9,17,22-23H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=CC(=O)C=CC45O)O)C |
| 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 Pueraria Tuberosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138