Chaetoglobosin U
PubChem CID: 11570022
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| Compound Synonyms | Chaetoglobosin U, CHEBI:68733, CHEMBL448756, DTXSID901098233, 882516-41-8, Q27137152, (1R,4R,8R,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione, (3aR,4S,6E,7aR,7bS,8aR,9S,9aR,10S,12aR,14aR)-3a,4,5,7a,7b,8a,9,9a,10,11,14,14a-Dodecahydro-2-hydroxy-10-(1H-indol-3-ylmethyl)-3,4,8a,9-tetramethyl-1H-cyclopenta[7,8]cyclodec[1,2-d]oxireno[f]isoindole-1,12,13-trione, (3aR,5aR,8S,8aR,9S,9aR,10aS,10bR,11E,14S,14aR)-2-hydroxy-8-(1H-indol-3-ylmethyl)-1,9,9a,14-tetramethyl-3a,4,7,8,8a,9,9a,10a,10b,13,14,14a-dodecahydro-3H-cyclopenta[7,8]cyclodeca[1,2-d]oxireno[f]isoindole-3,5,6-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC3C4CC4CC4C(CC5CCC6CCCCC65)CC(C)C43C(C)CC12 |
| Np Classifier Class | Cytochalasan alkaloids |
| Deep Smiles | C[C@H]C/C=C/[C@H][C@@H]O[C@]3C)[C@H][C@@H][C@@]7C=O)C[C@@H][C@@H]%15C=CC5=O))O))C))))))C=O)N[C@H]5Ccc[nH]cc5cccc6)))))))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Cytochalasans |
| Scaffold Graph Node Level | OC1CCC2CCCCC3C4OC4CC4C(CC5CNC6CCCCC56)NC(O)C43C(O)CC12 |
| Classyfire Subclass | Chaetoglobosins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R,8R,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H36N2O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC=CC3C4OC4CC4C(Cc5c[nH]c6ccccc56)NC(=O)C34C(=O)CC12 |
| Inchi Key | MRENMDHAGXAXRK-QFHPAQOTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chaetoglobosin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(C)=O, CC1=C(O)C(=O)CC1, CNC(C)=O, C[C@]1(C)O[C@H]1C, c[nH]c |
| Compound Name | Chaetoglobosin U |
| Exact Mass | 528.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1 |
| Smiles | C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)C[C@@H]5[C@@H]1C(=C(C5=O)O)C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19246197