Hamayne
PubChem CID: 443670
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| Compound Synonyms | Hamayne, Bulbispermine, 61948-11-6, CHEMBL3916492, (1S,13S,15R,18R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol, C12164, Hamayne (Bulbispermine), CHEBI:31667, DTXSID90332125, BDBM50607891, NS00094849, (3R,4aS,5S,11bS,12R)-3,4,4a,6-tetrahydro-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-3,12-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | O[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 |
| Heavy Atom Count | 21.0 |
| 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 | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,13S,15R,18R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO4 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWAOMPWGIIXDPH-MVWHLILJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.761 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.017 |
| Synonyms | hamayne |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, c1cOCO1 |
| Compound Name | Hamayne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| 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 | -2.2989311714285714 |
| Inchi | InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1 |
| Smiles | C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=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 Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Jagus (Plant) Rel Props:Reference:ISBN:9788172362133 - 5. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all