Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-
PubChem CID: 200148
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| Compound Synonyms | Thalicberin, Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-, 2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol, 602-83-5, DTXSID00208948, Thalicberine, (3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo(27.2.2.17,11.113,17.123,27.03,8.021,35)hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol, (3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol, DTXCID50131439 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OcccOC))ccc6[C@H]Ccccccc6)OccccC[C@@H]%25NCC%27))C))))cc6))))))))O))))))NC)CC6))))))OC |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 |
| Inchi Key | LHHQCRRWQAFSJM-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thalicberine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy- |
| 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 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C=C7O3)OC)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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729