Tiliageine
PubChem CID: 76315750
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| Compound Synonyms | TILIAGEINE, (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo(22.6.2.13,7.18,12.114,18.027,31.022,33)pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol, (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol, CHEMBL2262394, 53755-51-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10OcccCCN[C@H]6Cccccc-cccC%22)ccc6OC))))))))c6))O)))))))C))))ccc6O))OC))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZGZHFUKHPDLOJ-WDYNHAJCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3513513513513513 |
| Logs | -3.84 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.906 |
| Synonyms | tiliageine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Tiliageine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| 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 | -7.641223666666668 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC |
| Nring | 7.0 |
| 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 Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084