Nordracorubin
PubChem CID: 341882
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| Compound Synonyms | NORDRACORUBIN, NSC376248, 35290-22-3, NSC 376248, 5-Methoxy-2,12-diphenyl-3,4-dihydro-2H,9H-dipyrano(2,3,4-kl:2',3'-a)xanthen-9-one, nor-Dracorubin, 5-Methoxy-2,12-diphenyl-3,4-dihydro-2H,9H-dipyrano[2,3,4-kl:2',3'-a]xanthen-9-one, methoxy(diphenyl)[?]one, CHEMBL1996924, CHEBI:185961, ZKOTWKIEVACBFM-UHFFFAOYSA-N, NSC-376248, 2H,9H-Dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one, 3,4-dihydro-5-methoxy-2,12-diphenyl-, (-)-, NCI60_003535, PD011626, DB-257307, 5-Methoxy-2,12-diphenyl-3,4-dihydro-2H,9H-dipyrano[2,3-a:2,3,4-kl]xanthen-9-one #, (-)-3,4-Dihydro-5-methoxy-2,12-diphenyl-2h,9H-dipyrano[2,3-a:2',3',4'-kl ]xanthene-9-one, 9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C3CCCCC3)CC3C2C(C1)CC1CCC2CCC(C4CCCCC4)CC2C13 |
| Np Classifier Class | Flavans |
| Deep Smiles | COcccoccc=O)ccc6cc%10cc%14CCCO6)cccccc6))))))))))))cco6)cccccc6 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC2OC(C3CCCCC3)CC3C2C(C1)OC1CCC2CCC(C4CCCCC4)OC2C13 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H22O5 |
| Scaffold Graph Node Bond Level | O=c1cc2oc(-c3ccccc3)cc3c4c5c(ccc4oc(c1)c23)CCC(c1ccccc1)O5 |
| Inchi Key | ZKOTWKIEVACBFM-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | nordracorubin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Nordracorubin |
| Exact Mass | 474.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3 |
| Smiles | COC1=C2CCC(OC2=C3C(=C1)OC4=CC(=O)C=C5C4=C3C=C(O5)C6=CC=CC=C6)C7=CC=CC=C7 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279