Graminone B
PubChem CID: 10001150
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| Compound Synonyms | Graminone B, CHEBI:65979, (3R,3aS,6R,6aR)-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one, (3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one, (3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one, (3R,3aS,6R,6aR)-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-one, CHEMBL460859, Q27134479 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 |
| Np Classifier Class | Furofuranoid lignans, Stilbenolignans |
| Deep Smiles | COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O8 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTDVCRMQMDJLOR-OAOYMFHYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.236 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.61 |
| Synonyms | graminone b, neocurdione |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, cO, cOC |
| Compound Name | Graminone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.571080696551725 |
| Inchi | InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all