Balsaminone A
PubChem CID: 9798203
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| Compound Synonyms | Balsaminone A, 20-Hydroxy-21-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione, InChI=1/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3CCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COccO)cccccc6cc%10cC=O)cccccc6C=O)c%10o%13 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C3CCC4CCCCC4C3OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 20-hydroxy-21-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H12O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c1oc1c2ccc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQFHQCMGGLBEJC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0476190476190476 |
| Logs | -6.631 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.286 |
| Synonyms | balsaminone-a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC, coc |
| Compound Name | Balsaminone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.26566563076923 |
| Inchi | InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3 |
| Smiles | COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all