Aplysinamisine II
PubChem CID: 6712295
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| Compound Synonyms | Aplysinamisine II, (5S,6R)-7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, NSC666271, CHEMBL458691, BDBM50599316, NSC-666271, NCI60_023007 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P03951, P00740 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H23Br2N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCYSDIFCRYTRFB-XJKSGUPXSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.539 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.486 |
| Compound Name | Aplysinamisine II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.012 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 509.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.431533800000001 |
| Inchi | InChI=1S/C16H23Br2N5O4/c1-26-12-9(17)7-16(13(24)11(12)18)8-10(23-27-16)14(25)21-5-3-2-4-6-22-15(19)20/h7,13,24H,2-6,8H2,1H3,(H,21,25)(H4,19,20,22)/t13-,16+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCCN=C(N)N)C=C1Br)O)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hybanthus Enneaspermus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all