11-Methoxydiaboline
PubChem CID: 13994712
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| Compound Synonyms | 11-Methoxydiaboline, FT3S93R9T8, UNII-FT3S93R9T8, 36151-16-3, Curan-17-ol, 1-acetyl-19,20-didehydro-17,18-epoxy-11-methoxy-, (17R)-, (17R)-1-ACETYL-19,20-DIDEHYDRO-17,18-EPOXY-11-METHOXYCURAN-17-OL, 1-((4R,12S,13R,14R,19R,21S)-14-hydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo(16.3.1.04,12.04,21.05,10.013,19)docosa-5(10),6,8,17-tetraen-11-yl)ethanone, 1-[(4R,12S,13R,14R,19R,21S)-14-hydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone, Q27896894 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | COcccccc6)NC=O)C))[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@H]O)OCC=C7C%11 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(4R,12S,13R,14R,19R,21S)-14-hydroxy-8-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-11-yl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWUAKNMXNCKRQK-ZKRAORQLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.87 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.761 |
| Synonyms | 11-methoxydiaboline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO[C@H](C)O, cN(C)C(C)=O, cOC |
| Compound Name | 11-Methoxydiaboline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6914234285714285 |
| Inchi | InChI=1S/C22H26N2O4/c1-12(25)24-17-9-14(27-2)3-4-16(17)22-6-7-23-11-13-5-8-28-21(26)19(20(22)24)15(13)10-18(22)23/h3-5,9,15,18-21,26H,6-8,10-11H2,1-2H3/t15-,18-,19+,20-,21+,22+/m0/s1 |
| Smiles | CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCO[C@H]3O)C6=C1C=C(C=C6)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042114