Agrimonolide
PubChem CID: 161362
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| Compound Synonyms | Agrimonolide, 21499-24-1, (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one, 3,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-, MEGxp0_000428, Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-(p-methoxyphenethyl)-, (S)-, DTXSID70944104, GLXC-17083, HY-N2830, AKOS040761325, DA-70646, MS-24615, (3S)-6,8-DIHYDROXY-3-[2-(4-METHOXYPHENYL)ETHYL]-3,4-DIHYDRO-2-BENZOPYRAN-1-ONE, 6,8-Dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccccc6))CC[C@@H]OC=O)ccC6)cccc6O)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1OC(CCC2CCCCC2)CC2CCCCC21 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O5 |
| Scaffold Graph Node Bond Level | O=C1OC(CCc2ccccc2)Cc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYFJTEPDESMEHE-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 4.0 |
| Synonyms | agrimonolide |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Agrimonolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| 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 |
| Esol | -4.430976356521739 |
| Inchi | InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2 |
| 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 Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all