Mulberrofuran S
PubChem CID: 101421537
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| Compound Synonyms | Mulberrofuran S, R8BU9J2RPE, UNII-R8BU9J2RPE, 125090-76-8, (1R,13S,21S)-3-(2,4-Bis(oxidanyl)phenyl)-13-methyl-7-(6-oxidanyl-1-benzofuran-2-yl)-4,14-dioxapentacyclo(11.7.1.02,11.05,10.015,20)henicosa-2,5,7,9,11,15,17,19-octaene-9,17,21-triol, 6,12-Methano-6H,12H-(1)benzopyrano(4,3-d)(1)benzoxocin-4,9,15-triol, 13-(2,4-dihydroxyphenyl)-2-(6-hydroxy-2-benzofuranyl)-6-methyl-, (6R,12S,15S)-, CHEBI:191770, (1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzouran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CC(C4CC5CCCCC5C4)CCC3C3CC4CC5CCCCC5C(C4)C23)CC1 |
| Np Classifier Class | 2-arylbenzofurans, Chalcones, Oligomeric stibenes |
| Deep Smiles | Occcccc6)O))C=CC=C[C@@][C@H][C@H]6cccccc6O%10)))O))))))O))C)))ccO6)cccc6O)))coccc5)cccc6)O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CC(C4CC5CCCCC5O4)CCC3C3CC4CC(C5CCCCC5O4)C32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H24O9 |
| Scaffold Graph Node Bond Level | C1=C2C(=C(c3ccccc3)Oc3cc(-c4cc5ccccc5o4)ccc32)C2CC1Oc1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MINVTMPFZNRNNP-FZCBKRAZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1176470588235294 |
| Rotatable Bond Count | 2.0 |
| Synonyms | mulberrofuran s |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC1=C(C)C(=CC)ccO1, cO, cOC, coc |
| Compound Name | Mulberrofuran S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.5697045627907 |
| Inchi | InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1 |
| Smiles | C[C@@]12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)[C@@H]([C@@H]1O)C8=C(O2)C=C(C=C8)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids, Isoflavonoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all