beta-Lumicolchicine
PubChem CID: 244898
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| Compound Synonyms | 6901-13-9, Lumicolchicine, gamma-Lumicolchicine, beta-Lumicolchicine, Lumicolchicine gamma, .beta.-Lumicolchicine, [7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide, 6901-14-0, beta-Lumi (-)-Colchicine, NSC56233, N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide, (7S-(7alpha,7bbeta,10abeta))-N-(5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo(a)cyclopenta(3,4)cyclobuta(1,2-c)cyclohepten-7-yl)acetamide, (-)-beta-Lumicolchicine, beta-Lumicolchicin, beta Lumicolchicine, N-((10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo(9.5.0.02,7.012,16)hexadeca-1(11),2,4,6,14-pentaenyl)acetamide, Prestwick_307, b-Lumi (-)-Colchicine, Prestwick3_000453, BSPBio_000526, MLS002153821, BPBio1_000580, CHEMBL527025, PA42M4B72F, SCHEMBL13673747, CHEBI:93737, HMS2096K08, HMS2231J20, Acetamide, N-[(7S,7bR,10aS)-5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]-, LSM-4236, MFCD00151110, NSC-56233, AKOS032947213, NCGC00179531-01, AC-30175, FL161175, N-[(7S,7bR,10aS)-1,2,3,9-Tetramethoxy-8-oxo-5,6,7,7b,8,10a-hexahydrobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]acetamide (beta-Lumicolchicine), SMR001233190, COLCHICINE IMPURITY C [EP IMPURITY], G87063, BRD-K99411983-001-02-3, Q27165431, N-[(10R,12S,16R)-3,4,5,14-Tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1C1CCCC3CCCCC3C12 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COC=C[C@H][C@@H]C5=O))C=C4ccCC[C@@H]7NC=O)C))))))cccc6OC)))OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lumicolchicine alkaloids |
| Scaffold Graph Node Level | OC1CCC2C1C1CCCC3CCCCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P83916, O75496, n.a. |
| Iupac Name | N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H25NO6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3=C(CCCc4ccccc43)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKPVZFOUXUQJMW-FHSNZYRGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.608 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.926 |
| Synonyms | 3-demethyl-gamma-lumicolchicine, gamma lumicolchicine, gamma-lumicolchicine, lumicolchicine, γ-lumicolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, COC1=CCCC1=O, cC1=C(C)CC1, cOC |
| Compound Name | beta-Lumicolchicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2862500482758628 |
| Inchi | InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Colchicum Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all