(+)-Lappaconitine >90%
PubChem CID: 115161
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | lappaconitine, (+)-Lappaconitine >90%, (+)-Lappaconitine, Acetyl-10-deoxysepaconitine, 32854-75-4, HY-N0383, CS-3588, PD100434 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@@]CCCCC8CC[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@]7O)[C@H]5OC)))))))OC))))))))OC)))))OC=O)cccccc6NC=O)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWBWCXBPKTTZNQ-KZWQFSGXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -3.847 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.173 |
| Synonyms | lappaconitine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cNC(C)=O |
| Compound Name | (+)-Lappaconitine >90% |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.31 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.025716285714287 |
| Inchi | InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25+,26?,27+,29-,30+,31?,32+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C |
| 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 Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18608773 - 5. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114; ISBN:9788185042138