angustilobine B, (rac)-
PubChem CID: 13891905
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| Compound Synonyms | angustilobine B, (rac)-, CHEBI:70511, Q27138843, methyl 14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCC(CC3C1)CC1C3CCCCC3CC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCOCC=CC7CCNC6)Ccc%13[nH]cc5cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Vallesaman alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3COCCC4CN(CCC43)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 14-oxa-1,10-diazapentacyclo[15.3.1.03,11.04,9.012,18]henicosa-3(11),4,6,8,16-pentaene-12-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O3 |
| Scaffold Graph Node Bond Level | C1=C2CN3CCC2C(COC1)c1[nH]c2ccccc2c1C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFPNVCKONQNHIZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 2.0 |
| Synonyms | angustilobine b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, COC(C)=O, c[nH]c |
| Compound Name | angustilobine B, (rac)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8033233999999996 |
| Inchi | InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3 |
| Smiles | COC(=O)C12COCC=C3C1CCN(C3)CC4=C2NC5=CC=CC=C45 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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