Bikhaconitine
PubChem CID: 441713
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bikhaconitine, 6078-26-8, Acetylveratroylbikhaconine, UNII-7QNI6S7YMR, 7QNI6S7YMR, [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate, Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-, BIKHACONITINE [MI], C08664, ((1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) 3,4-dimethoxybenzoate, (1S,2R,3R,4R,5S,6S,8S,9R,10R,13S,16S,17R,18S)-8-(Acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-4-yl 3,4-dimethoxybenzoic acid, (1S,2R,3R,4R,5S,6S,8S,9R,10R,13S,16S,17R,18S)-8-(Acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 3,4-dimethoxybenzoic acid, Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1.alpha.,6.alpha.,14.alpha.,16.beta.)-, CHEBI:3097, DTXSID20976253, (1.ALPHA.,6.ALPHA.,14.ALPHA.,16.BETA.)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-8,13,14-TRIOL 8-ACETATE 14-(3,4-DIMETHOXYBENZOATE), Q27105943, (1ALPHA,6ALPHA,14ALPHA,16BETA)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-8,13,14-TRIOL 8-ACETATE 14-(3,4-DIMETHOXYBENZOATE), 8-(Acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H51NO11 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYIFGHJXUWZGSW-GRXCUHEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.099 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.219 |
| Synonyms | bikhaconitine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC, cOC |
| Compound Name | Bikhaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 673.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.61916 |
| Inchi | InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ferox (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5037482 - 3. Outgoing r'ship
FOUND_INto/from Aconitum Heterophylloides (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persicaria Pulchra (Plant) Rel Props:Reference:ISBN:9788185042084