Tiliacorinine
PubChem CID: 442369
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| Compound Synonyms | Tiliacorine, Tiliacorinine, TILIACORININ, 6EU8TK8ZAG, CHEBI:9597, N,N-DIMETHYLPACHYOVATAMINE, NSC-379957, (8S,21S)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol, RODIASINE, 6',7-DIDEMETHOXY-6',7-EPOXY-, (1'.ALPHA.)-, NSC379957, 27073-73-0, 2H,16H-22,26-EPOXY-1,24-ETHENO-6,10:11,15-DIMETHENOPYRIDO(2',3':17,18)OXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLIN-9-OL, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,21-DIMETHOXY-4,17-DIMETHYL-, (4AS,16AS)-, C09667, 27073-72-9, CHEMBL2017489, (8S,21S)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo(19.9.3.14,30.110,14.115,19.03,8.025,33.028,32)hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol, SCHEMBL21807735, AK-693/21212002, Q27108444, RODIASINE, 6',7-DIDEMETHOXY-6',7-EPOXY-, (1'ALPHA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6))))))))C))))))))))))C |
| Heavy Atom Count | 43.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42275 |
| Iupac Name | (8S,21S)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O5 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQIJJKSVYLLDQW-NSOVKSMOSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -7.286 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.001 |
| Synonyms | tiliacorine, tiliacorinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Tiliacorinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.5206198558139565 |
| Inchi | InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172363130; ISBN:9788185042053; ISBN:9788185042084; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all