Amorphispironon E
PubChem CID: 3086653
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| Compound Synonyms | Amorphispironon E, amorphispironone, 139006-28-3, CCRIS 7114, (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione, CHEMBL491001, DTXSID10160861, AKOS040735902 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2CCC3(CCCCC3C)C21 |
| Deep Smiles | COC=C[C@]OC[C@@H][C@H]5C=O)ccO6)cC=CCOc6cc%10))))C)C))))))))))))C=O)C=C6OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2COC3(CCCCC3O)C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COC4(C=CC=CC4=O)C12)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEEWCETYCHIPHH-FHJLPGHOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.519 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.033 |
| Synonyms | amorphispironone |
| Esol Class | Soluble |
| Functional Groups | COC, COC1=CCC(=O)C=C1OC, cC(C)=O, cC=CC, cOC |
| Compound Name | Amorphispironon E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.767716400000001 |
| Inchi | InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4CO[C@@]5([C@@H]4C3=O)C=C(C(=CC5=O)OC)OC)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all