Hemanthamine
PubChem CID: 441593
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| Compound Synonyms | Haemanthamine, 466-75-1, Haemanthamin, (+)-Haemanthamine, 3-Epicrinamine, Hemeanthamin, Natalensine, Hemanthamine, Natalensin, NSC403140, CHEBI:5600, CHEMBL401114, NSC-403140, 3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridin-12-ol, 4,4a-dihydro-3-methoxy-, (3S,4aS,5S,11bS,12R)-, (1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol, 4abeta,5alpha,11balpha-Crinan-12-ol, 1,2-didehydro-3beta-methoxy-, (12R)-, NSC 403140, Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3beta,5alpha,11R,13beta,19alpha)-, VBL6HZX2ZB, 3Epicrinamine, 3-epi-Crinamine, Natalensine (+)-Haemanthamine, SCHEMBL19915195, DTXSID30963614, BDBM50221069, AKOS040733354, HY-114489A, Haemanthamin, Natalensin, 3-Epicrinamine, DA-64005, MS-24341, NCI60_003793, XH175863, CS-0124035, NS00094181, C08527, G16057, Q27106819, 4abeta,5alpha,11balphaCrinan12ol, 1,2didehydro3betamethoxy, (12R), (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11-ol, 4abeta,5alpha,11balphaCrinan12ol, 1,2didehydro3betamethoxy, (12R) (8CI), Crinan11ol, 1,2didehydro3methoxy, (3beta,5alpha,11R,13beta,19alpha), 4a.beta.,11b.alpha.-Crinan-12-ol, 1,2-didehydro-3.beta.-methoxy-, (12R)-, 4abeta,5alpha,11balpha-Crinan-12-ol, 1,2-didehydro-3beta-methoxy-, (12R)-(8CI), Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3beta,5alpha,11R,13beta,19alpha)-(9CI), Crinan-11-ol,2-didehydro-3-methoxy-, (3.beta.,5.alpha.,11R,13.beta.,19.alpha.)-, Crinan-18-ol,2-didehydro-3-methoxy-, (3.beta.,5.beta.,6.alpha.,17.alpha.,18R)-, Crinan11ol, 1,2didehydro3methoxy, (3beta,5alpha,11R,13beta,19alpha) (9CI), (3S,4aS,5S,11bS,12R)-4,4a-Dihydro-3-methoxy-3H,6H-5,11b-ethano[1,3]dioxolo[4,5-j]phenanthridin-12-ol, HN8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | (1S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT204 |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO4 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGPRSGKVLATIHT-HSHDSVGOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.114 |
| Synonyms | haemanthamin, haemanthamine, hemanthamine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC, c1cOCO1 |
| Compound Name | Hemanthamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| 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 | -2.644238581818182 |
| Inchi | InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1 |
| Smiles | CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)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 Alangium Salviifolium (Plant) Rel Props:Source_db: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 Crinum Zeylanicum (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Leucojum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pancratium Maritimum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zephyranthes Rosea (Plant) Rel Props:Reference:ISBN:9788172363093