Mulberrofuran F
PubChem CID: 3086294
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| Compound Synonyms | Mulberrofuran F, 89200-00-0, DTXSID60237572, (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-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, 3aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-4,11-diol, 8a-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-1,8a,13b,13c-tetrahydro-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (3aR-(3aalpha,8aalpha,13bbeta,13calpha))-, (1S,9R,13R,21S)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-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, CHEMBL3288841, DTXCID10160063 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-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 |
| Xlogp | 7.9 |
| Molecular Formula | C39H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCNZCLDHJJSZBK-ROLQACJLSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -1.409 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.47 |
| Compound Name | Mulberrofuran F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.894702982978727 |
| Inchi | InChI=1S/C39H34O8/c1-19(2)4-8-26-30(42)11-10-29(38(26)44)39-37-27(25-9-7-24(41)18-34(25)46-39)12-20(3)13-28(37)36-31(43)14-22(16-35(36)47-39)32-15-21-5-6-23(40)17-33(21)45-32/h4-7,9-11,13-18,27-28,37,40-44H,8,12H2,1-3H3/t27-,28-,37-,39+/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)CC=C(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients