Albanol B
PubChem CID: 480819
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| Compound Synonyms | Albanol B, 87084-99-9, 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol, 8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)-benzopyran-4,11-diol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (8aR)-, 1-(2,4-dihydroxyphenyl)-17-(6-hydroxybenzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol, 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol, 1-(2,4-dihydroxyphenyl)-17-(6-hydroxybenzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol, 8aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]-benzopyran-4,11-diol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (8aR)-, SCHEMBL12484454, CHEBI:166598, DTXSID901007329, DA-60876, E80536, 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzouran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol, 8a-(2,4-Dihydroxyphenyl)-6-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-8aH-benzo[c][1]benzopyrano[4,3,2-ij][2]benzopyran-4,11-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | Cccc-ccO)cccc6OCc%10c-cccccc6O%10)))O)))))c%14)))cccccc6O)))O)))))))))coccc5)cccc6)O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H22O8 |
| Scaffold Graph Node Bond Level | c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMHBZVSVLIBGGO-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.0588235294117647 |
| Logs | -3.965 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.791 |
| Synonyms | albanol b, albanol-b |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC(c)(c)Oc, coc |
| Compound Name | Albanol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 558.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.992288971428573 |
| Inchi | InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3 |
| Smiles | CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all