Neoline
PubChem CID: 120682
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| Compound Synonyms | Neoline, Bullatine B, Dideacetyldelphisine, 466-26-2, Bullatine-B, 20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol, Xuan-Wu 3, 11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol, NSC624749, Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-, ACon1_001801, DTXSID90963610, NSC15345, NSC-15345, AKOS015896787, FB73879, ethyl-dimethoxy-(methoxymethyl)[?]triol, NCGC00180126-01, AC-34542, DA-61941, 1ST157286, BRD-A33167362-001-01-5, B0005-464471, 11-ETHYL-6,18-DIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8,16-TRIOL |
|---|---|
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -0.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C24H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRARAKHBJHWUHW-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.14 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.484 |
| Compound Name | Neoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.185177400000001 |
| Inchi | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aconitane-type diterpenoid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all