Isopsoralidin
PubChem CID: 12304285
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| Compound Synonyms | Isopsoralidin, 1,2-Dideoxycorylidin, 3564-61-2, 6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one, 6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one, CHEBI:196360, LMPK12090014, AKOS040740323, AK-693/21124021 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | Occcccc6)occ5c=O)occ6ccCCCOc6c%10)))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWCDJOWFOVBBCP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -6.091 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.892 |
| Synonyms | isopsoralidin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isopsoralidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| 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 | -5.307626600000001 |
| Inchi | InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3 |
| Smiles | CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients