Tilitriandrine
PubChem CID: 149348
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| Compound Synonyms | Tilitriandrin, Tilitriandrine, 120139-68-6, 9,20,25-trimethoxy-15-methyl-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-6,21-diol, 9,20,25-trimethoxy-15-methyl-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-6,21-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCNCc6cc%10O))OcccCNCCc6cc%10OC))))))))Cccc-cccC%16)ccc6OC))))))))cO)cc6)))))))))))))))C |
| Heavy Atom Count | 44.0 |
| 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 | 956.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,20,25-trimethoxy-15-methyl-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-6,21-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Inchi Key | IXKWJOUSNXVCKD-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tilitriandrine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC, cOc |
| Compound Name | Tilitriandrine |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| 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 |
| Inchi | InChI=1S/C36H38N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,27-28,37,39-40H,9-12,15-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC |
| 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 Triandra (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138