Dracorubin
PubChem CID: 160270
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| Compound Synonyms | Dracorubin, 6219-63-2, CHEBI:4714, CHEMBL485799, AC1L4NCH, AC1Q6BI0, NSC 372201, (2s)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one, C.I. 75200, DTXSID40977767, 2H,9H-Dipyrano(2,3-a:2',3',4'-kl)xanthen-9-one, 3,4-dihydro-5-methoxy-8-methyl-2,12-diphenyl-, (-)-, C09726, Q27106444, (5S)-9-methoxy-14-methyl-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, 5-Methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2H,9H-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-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 | COcccocccc6cc%10CC[C@H]O6)cccccc6))))))))))))ccoc6cc=O)c%10C))))))cccccc6 |
| Heavy Atom Count | 37.0 |
| 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 | 1070.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-9-methoxy-14-methyl-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 | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc2oc(-c3ccccc3)cc3c4c5c(ccc4oc(c1)c23)CCC(c1ccccc1)O5 |
| Inchi Key | FWKBXSPDFCAHFN-DEOSSOPVSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dracocarmin, dracorubin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Dracorubin |
| Exact Mass | 488.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.5 |
| 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/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1 |
| Smiles | CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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