Pongaglabrone
PubChem CID: 10957726
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| Compound Synonyms | Pongaglabrone, 2-(1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one, 2-(1,3-benzodioxol-5-yl)furo(2,3-h)chromen-4-one, 1236-78-8, CHEMBL583961, BDBM50548264 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=cccocc6cccc6cco5))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16678, P04798 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1604, NPT1603 |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H10O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLRNTGNFKYRPHW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0555555555555555 |
| Logs | -6.647 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.026 |
| Synonyms | pongaglabrone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, coc |
| Compound Name | Pongaglabrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.3 |
| 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 | -3.9284969478260874 |
| Inchi | InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5 |
| Nring | 5.0 |
| 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 Derris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all