(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
PubChem CID: 10992231
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCCC(C2)CC2CCC(CC1)CC2 |
| Np Classifier Class | Diarylether type diarylheptanoids |
| Deep Smiles | CO/C=C/C=O)CCccccOcccCC%15))ccOC))c6OC)))))))))cc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1CCCCC2CCCC(C2)OC2CCC(CC1)CC2 |
| Classyfire Subclass | Cyclic diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCCc2cccc(c2)Oc2ccc(cc2)CC1 |
| Inchi Key | PUHXYUWAJNNZST-XMHGGMMESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | garuganin iii |
| Esol Class | Moderately soluble |
| Functional Groups | CO/C(C)=C/C(C)=O, cOC, cOc |
| Compound Name | (10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+ |
| Smiles | CO/C/1=C/C(=O)CCC2=CC=C(C=C2)OC3=C(C(=CC(=C3)CC1)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Garuga Pinnata (Plant) Rel Props:Reference:ISBN:9788185042138