Hippeastrine
PubChem CID: 441594
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| Compound Synonyms | Hippeastrine, 477-17-8, HIPPEASTRINE HBr, Hippeastrine hydrobromide, 22352-41-6, CHEBI:5724, (2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one, (+)-Hippeastrine, Prestwick3_000675, Hippeastrine (Hydrobromide), BSPBio_000769, BPBio1_000847, CHEMBL457606, SCHEMBL4278126, DTXSID20197244, HMS2097G11, NSC731436, NSC-731436, DA-54000, AB00513886, NS00094650, C08528, BRD-K71003802-001-02-9, Q27106869, Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-(methylenebis(oxy))-, (5alpha)-, (5S,5aR,12bS,12cR)-5-Hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one, Hydrobromide, (5S,5aS,12bS,12cS)-5-hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CNCCC=C[C@@H][C@@H][C@H][C@H]96)cccOCOc5cc9C=O)O%13)))))))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO5 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CCNC3C2c2cc3c(cc21)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGQPIOQRPAGNGB-DANNLKNASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.11 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.652 |
| Synonyms | hippeastrine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, c1cOCO1, cC(=O)OC |
| Compound Name | Hippeastrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 315.32 |
| 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 | -2.4416584782608695 |
| Inchi | InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1 |
| Smiles | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clivia Miniata (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Corydalis Chaerophylla (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140 - 5. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all