Yanangin
PubChem CID: 184528
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| Compound Synonyms | Yanangin, Yanangine, 105705-86-0, 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(33),26,28(32)-dodecaene-13,26-diol, AKOS040754509, Rodiasine, 6',7-didemethoxy-6',7-epoxy-5-hydroxy-, (1'alpha)-, 26,46-dimethoxy-42,411-dimethyl-41,42,43,44,49,410,411,412-octahydro-4(1,12)-[1,4]dioxino[2,3-g:6,5-h']diisoquinolina-1,2(1,3)-dibenzenacyclopentaphane-16,45-diol |
|---|---|
| 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)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOcccCCNCc6cc%10Oc%14ccc%18O))CCNC6Cccccc-cccC%22)ccc6O)))))))c6))OC))))))))C))))))))))))C |
| Heavy Atom Count | 44.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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(33),26,28(32)-dodecaene-13,26-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 |
| Inchi Key | SKVLZQWBNXMJEZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | yanangine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Yanangin |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| 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/C36H36N2O6/c1-37-11-9-21-17-30-31-18-23(21)26(37)15-19-5-7-28(39)24(13-19)25-14-20(6-8-29(25)41-3)16-27-32-22(10-12-38(27)2)33(40)35(42-4)36(44-30)34(32)43-31/h5-8,13-14,17-18,26-27,39-40H,9-12,15-16H2,1-4H3 |
| Smiles | CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)CC7C8=C(CCN7C)C(=C(C(=C8O4)O3)OC)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:9788185042138