Barbinine
PubChem CID: 441711
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| Compound Synonyms | Barbinine, 123497-99-4, Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-, CHEBI:2992, (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate, [(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate, ((1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate, (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate, DTXSID80924518, C08662, Q27105917, (20-Ethyl-7,8-dihydroxy-1,6,16-trimethoxy-14-oxoaconitan-4-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C36H46N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBFGMIUWGBSAGV-UCFHPTPSSA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Barbinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.315 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 666.315 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6740616000000004 |
| Inchi | InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients