Thalmidine
PubChem CID: 100230
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| Compound Synonyms | Thalmidine, O-Methylthalicberine, Thalicberine, O-methyl-, (+)-O-Methylthalicberine, 5096-71-9, NSC 269189, 6,7,7',12-Tetramethoxy-2,2'-dimethylthalicberan, Thalicberan, 6,7,7',12-tetramethoxy-2,2'-dimethyl-, CHEBI:38, DTXSID901315245, C09590, Q27105208, (3S,21S)-10,14,15,26-tetramethoxy-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(35),14,16,23(34),24,26,29(33),30-dodecaene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| 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 | COccOC))cccc6OcccCCN[C@H]c6cc%10OC)))))CccccOcccC[C@@H]%21NCC%25))C))))ccc6OC)))))))))cc6))))))))C |
| Heavy Atom Count | 46.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,21S)-10,14,15,26-tetramethoxy-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(35),14,16,23(34),24,26,29(33),30-dodecaene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUURWWVPMHAACP-KYJUHHDHSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.087 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.073 |
| Synonyms | o-methylthalicberine, thalicberine, o-methyl, thalmidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Thalmidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| 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 | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/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(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
| Nring | 9.0 |
| 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 Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Laurina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Reference:ISBN:9788172363093 - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all