(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
PubChem CID: 101986490
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5O))[C@H]C7)OC)))))))))))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H39NO7 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSIFWQXGXCPJTR-DIZROUMASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.729 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.697 |
| Synonyms | delbrunine |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CN(C)C, CO, COC |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.295789000000002 |
| Inchi | InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)OC)O)COC |
| Nring | 3.0 |
| 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 Delphinium Brunonianum (Plant) Rel Props:Reference:ISBN:9788185042138