Cryptopine
PubChem CID: 72616
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| Compound Synonyms | Cryptopine, 482-74-6, Cryptopin, Cryptocavine, Kryptocavin, Kryptopine, NSC-32984, MW13X5YK4A, MLS000737655, 482-74-6 (free base), NSC32984, 6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaen-3-one, 11,12-dimethoxy-7-methyl-6,8,9,15-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c]benzo[g]azecin-14(7H)-one, SMR000386998, EINECS 207-584-8, NSC 32984, UNII-MW13X5YK4A, BRN 0354948, CRYPTOPINE [MI], Oprea1_763951, 2,3-dimethoxy-13-methyl-12,13,14,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-5(6h)-one, 4-27-00-06652 (Beilstein Handbook Reference), MLS001048981, SCHEMBL178039, CHEMBL1339015, DTXSID40197463, XPOJSWHIKCNLEQ-UHFFFAOYSA-N, HMS2268G15, TNP00336, STL561433, AKOS002141588, Cryptopine (Cryptocavine, Thalisopyrine), NCGC00017386-01, NCGC00017386-02, NCGC00017386-03, NCGC00142563-01, NCGC00142563-02, 12,13,14,15,-Tetrahydro-9,10-dimethoxy-14-methylbenzo(e)-1,3-dioxolo(4,5-1)(2)benzazecin-7(6H)-one, Benzo(e)-1,3-dioxolo(4,5-l)(2)benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl-, NS00031783, AJ-738/21166025, Q1142307, Benzo[e]-1,5-l][2]benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9,10-dimethoxy-5-methyl-, 11,12-dimethoxy-7-methyl-6,8,9,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-14(7H)-one, 4,6,7,13-TETRAHYDRO-9,10-DIMETHOXY-5-METHYLBENZO(G)-1,3-BENZODIOXOLO(4,5-C)AZECIN-12(5H)-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2CCCCC2CCCCC12 |
| Np Classifier Class | Protopine alkaloids |
| Deep Smiles | COcccC=O)Ccccccc6CNCCc%14cc%18OC)))))))C))))OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protopine alkaloids |
| Scaffold Graph Node Level | OC1CC2CCC3OCOC3C2CNCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, B2RXH2, P33261, P10635, P83916, O94782 |
| Iupac Name | 6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaen-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT48, NPT213, NPT110 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO5 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccc3c(c2CNCCc2ccccc21)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPOJSWHIKCNLEQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.125 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.774 |
| Synonyms | cryptocavine, cryptopine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Cryptopine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.16687428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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