Heraclesol
PubChem CID: 15596587
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| Compound Synonyms | heraclesol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | COccOC[C@H]CO)C)C))O))))coccc5cc9ccc=O)o6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3occc3c2o1 |
| Inchi Key | SYCQEMIWUFVJHN-LLVKDONJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | heraclesol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Heraclesol |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14(21-3)9-4-5-12(19)24-13(9)10-6-7-22-15(10)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
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