Toddalosin
PubChem CID: 15071281
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| Compound Synonyms | Toddalosin, 137182-37-7, 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxochromen-8-yl)-hydroxymethyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxychromen-2-one, AKOS032961573 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6ccc=O)o6))))))[C@@H][C@@H][C@H]C=CCC6C)C)))C)))ccOC))cccc6oc=O)cc6))))))OC))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxochromen-8-yl)-hydroxymethyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H34O9 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 |
| Inchi Key | VCSIERORKAMAIV-FWEOMDSASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | toddalosin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CO, c=O, cOC, coc |
| Compound Name | Toddalosin |
| Exact Mass | 562.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 562.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H34O9/c1-16-12-19(26-22(38-6)13-20(36-4)17-8-10-24(33)40-30(17)26)28(32(2,3)15-16)29(35)27-23(39-7)14-21(37-5)18-9-11-25(34)41-31(18)27/h8-14,19,28-29,35H,15H2,1-7H3/t19-,28+,29+/m1/s1 |
| Smiles | CC1=C[C@@H]([C@H](C(C1)(C)C)[C@H](C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)O)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042145