Pseudolycorine
PubChem CID: 443689
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| Compound Synonyms | Pseudolycorine, 29429-03-6, psi-Lycorine, TCMDC-132036, 9-Methoxy-3,12-didehydrogalanthan-1,2,10-triol, CHEBI:32074, PSEUDOLYCORINE HYDROCHLORIDE, 82372-67-6, NSC 305489, (1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol, 1H-Pyrrolo[3,2,1-de]phenanthridine-1,2,10-triol, 2,4,5,7,11b,11c-hexahydro-9-methoxy-, (1S,2S,11bS,11cS)-, Pseudo-lycorine, 10,11-Secolycoran-1-alpha,2-beta-diol, 3,3a-didehydro-, Pseudolycorine HCl, Galanthan-1,2,10-triol, 3,12-didehydro-9-methoxy-, (1-alpha,2-beta)-, CHEMBL586091, SCHEMBL20455707, DTXSID00231711, GLXC-17414, BDBM50278146, AKOS040735124, FS-9825, DA-77195, HY-117190, CS-0064201, NS00094604, Q27114773, 3,12-Didehydro-9-methoxygalanthan-1alpha,2beta,10-triol, (1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.0?,?.0??,??]hexadeca-2,4,6,12-tetraene-4,14,15-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Amarylidaceae alkaloids, Indolizidine alkaloids |
| Deep Smiles | COcccCNCCC=C[C@@H][C@H][C@@H]c%11cc%15O))))[C@H]96))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P11166, O97467, O61059, P22303 |
| Iupac Name | (1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT204 |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4ccccc4C(CC1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKAHWDNDUGDSLE-ARLBYUKCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.416 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.019 |
| Synonyms | pseudolycorinc, pseudolycorine, psi-lycorine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, cO, cOC |
| Compound Name | Pseudolycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 289.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6406807714285714 |
| Inchi | InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Hippeastrum Puniceum (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Lycoris Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all