2'-Nortiliacorinine
PubChem CID: 14527219
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2'-Nortiliacorinine, CHEMBL2017490 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.4 |
| Hydrogen Bond Donor Count | 2.0 |
| 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 |
| Heavy Atom Count | 42.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-16,27-dimethoxy-22-methyl-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 | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H34N2O5 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOUULZLWVARYRD-SVBPBHIXSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3142857142857143 |
| Logs | -7.269 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.863 |
| Synonyms | 2'-nor-tiliacorinine, 2'-nortiliacorinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC, cOc |
| Compound Name | 2'-Nortiliacorinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.247 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.7 |
| 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 | -7.147386342857144 |
| Inchi | InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)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 Tiliacora Racemosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all