Trichodesmine
PubChem CID: 119040
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| Compound Synonyms | Trichodesmine, 548-90-3, (1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, (13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione, (1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione, (3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-, (3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, MLS001164088, CHEMBL1573073, C18H27NO6, DTXSID50970148, HMS2868L15, 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-, BBL033962, STK801818, AKOS005622721, CCG-208373, (13 alpha,14 alpha)-14,19-dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione, 1ST14182, DA-78607, FT161629, HY-12535, SMR000539438, VS-12350, CS-0011992, NS00125373, SR-01000801015, SR-01000801015-3, (1R,4R,5R,6R,16R)-5,6-DIHYDROXY-4-ISOPROPYL-5,6-DIMETHYL-2,8-DIOXA-13-AZATRICYCLO[8.5.1.0(1)(3),(1)?]HEXADEC-10-ENE-3,7-DIONE, (1R,4R,5R,6R,16R)-5,6-DIHYDROXY-5,6-DIMETHYL-4-(PROPAN-2-YL)-2,8-DIOXA-13-AZATRICYCLO[8.5.1.0(1)(3),(1)?]HEXADEC-10-ENE-3,7-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@H]C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@]%14C)O))C)O))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO6 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | SOODLZHDDSGRKL-FOOXYVKASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trichodesmine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Trichodesmine |
| Exact Mass | 353.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 |
| Smiles | CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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