Mulberrofuran G
PubChem CID: 9959532
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| Compound Synonyms | Mulberrofuran G, Albanol A, CHEBI:2544, 87085-00-5, (1S,9R,13R,21S)-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),4,6,11,14,16,18-heptaene-5,15-diol, NSC 649229, CHEMBL445265, (1S,9R,13R,21S)-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),4,6,11,14,16,18-heptaene-5,15-diol, (2S)-2-(((2S)-2-(((2S)-2-amino-5-((amino-(sulfoamino)phosphoryl)amino)pentanoyl)amino)propanoyl)amino)-6-guanidino-hexanoic acid, (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-6-guanidino-hexanoic acid, C08738, SCHEMBL14007024, HY-N3239, MDA08500, BDBM50480479, MS-30206, CS-0023696, Q27105717 |
|---|---|
| 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 | CC=C[C@H]ccO)cccc6O[C@@][C@H]%10[C@@H]C%14)cccccc6O%10)))O)))))))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 | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., Q16665, Q99814 |
| Iupac Name | (1S,9R,13R,21S)-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),4,6,11,14,16,18-heptaene-5,15-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT211 |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H26O8 |
| Scaffold Graph Node Bond Level | C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC3(c4ccccc4)Oc4ccccc4C(C1)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJJWBJFYYRAYKU-OPKNDJPNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.141 |
| Synonyms | albanol a, albanol-a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, cO, cO[C@@](c)(C)Oc, coc |
| Compound Name | Mulberrofuran G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 562.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.439073085714288 |
| Inchi | InChI=1S/C34H26O8/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/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(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 - 2. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all