Heraclenin
PubChem CID: 458010
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| Compound Synonyms | Heraclenin, 2880-49-1, 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-, G71S84CX12, Prengenine, C16H14O5, (R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one, (+)-Heraclenin, NSC92228, UNII-G71S84CX12, CCRIS 5727, NSC-92228, NSC 92228, CHEMBL500034, DTXSID40182990, HY-N4053, BDBM50361379, MFCD01725710, 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one, AKOS032948388, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-, (R)-, DA-53948, MS-24083, CS-0024542, Q27278868, 7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-EPOXY-3-METHYLBUTOXY)-, (R)-(+)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE,9-((3,3-DIMETHYLOXIRANYL)METHOXY)-, (R)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxianyl]methoxy]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3C(CCC3CC3)C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=ccccco6)cOC[C@H]OC3C)C))))))ccc6)cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3C(OCC3CO3)C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P56817, P18507 |
| Iupac Name | 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740 |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTJZWFCPUDPLME-LLVKDONJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.474 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.898 |
| Synonyms | heraclenin, prangenin |
| Esol Class | Soluble |
| Functional Groups | C[C@H]1OC1(C)C, c=O, cOC, coc |
| Compound Name | Heraclenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -2.4420498380952385 |
| Inchi | InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1 |
| Smiles | CC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C |
| Nring | 4.0 |
| 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 Ammi Majus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Heracleum Canescens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all