Pongapinone B
PubChem CID: 127022
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| Compound Synonyms | Pongapinone B, 146713-94-2, DTXSID90163456, (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-, (S)-, CHEMBL455366, DTXCID6085947 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccOC))ccc6CC=CC)C)))))O[C@@H]CC6=O)))cccccc6)OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P47199 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNKSZZRDFRCBNL-SFHVURJKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -6.505 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.799 |
| Synonyms | pongapinone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Pongapinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| 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 | -5.165828696551725 |
| Inchi | InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all