Taspine
PubChem CID: 215159
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| Compound Synonyms | Taspine, 602-07-3, Thaspine, Taspin, UNII-V53XN9L07O, 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione, V53XN9L07O, NSC-688259, CHEMBL470867, 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione, NSC-76022, (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 1-(2-(dimethylamino)ethyl)-3,8-dimethoxy-, 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno(5,4,3-cde)chromene-5,10-dione hydrochloride, NSC76022, NSC618155, 5-(2-(dimethylamino)ethyl)-7,14-dimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione, 1-[2-(Dimethylamino)ethyl]-3,8-dimethoxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, SCHEMBL22452213, DTXSID60975624, BDBM50241808, NSC688259, AKOS027326755, 2-dimethylaminoethyl(dimethoxy)[?]dione, DA-67942, NCI60_031857, NCI60_041671, HY-131502, Q5486808, {1-(2-dimethylaminoethyl)-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione}, 963-176-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | COcccCCNC)C))))ccc6oc=O)cc6coc%10=O)))ccc6))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2CCCC3C(O)OC4CCCC1C4C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P22303, P81908 |
| Iupac Name | 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT204 |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO6 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3c(=O)oc4cccc1c4c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTAWKURMWOXCEO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -5.066 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.381 |
| Synonyms | taspine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c=O, cOC, coc |
| Compound Name | Taspine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.394931118518518 |
| Inchi | InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3 |
| Smiles | CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Croton Draconoide (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Lechleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Liliiflora (Plant) Rel Props:Reference:ISBN:9770972795006