Apetaline B
PubChem CID: 56926827
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| Compound Synonyms | Apetaline B, CHEBI:69162, (3S,7S,10S,13Z)-10-benzyl-6-((2S)-2-((4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl)-2-oxa-6,9,12-triazatricyclo(13.2.2.03,7)nonadeca-1(18),13,15(19),16-tetraene-8,11-dione, (3S,7S,10S,13Z)-10-benzyl-6-[(2S)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]-3-methylbutanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione, CHEMBL1927946, Q27137501 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NHMXYUDLGWLVHY-DYLSSQNPSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Apetaline B |
| Exact Mass | 573.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.295 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 573.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,7S,10S,13Z)-10-benzyl-6-[(2S)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]-3-methylbutanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C32H39N5O5/c1-20(2)27(37-19-35(4)21(3)31(37)40)32(41)36-17-15-26-28(36)30(39)34-25(18-23-8-6-5-7-9-23)29(38)33-16-14-22-10-12-24(42-26)13-11-22/h5-14,16,20-21,25-28H,15,17-19H2,1-4H3,(H,33,38)(H,34,39)/b16-14-/t21-,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@H]1C(=O)N(CN1C)[C@@H](C(C)C)C(=O)N2CC[C@H]3[C@H]2C(=O)N[C@H](C(=O)N/C=C\C4=CC=C(O3)C=C4)CC5=CC=CC=C5 |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C32H39N5O5 |
- 1. Outgoing r'ship
FOUND_INto/from Maerua Apetala (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Sonneratia Apetala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Glabrata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Oenoplia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ziziphus Oenopolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ziziphus Sativa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ziziphus Xylopyrus (Plant) Rel Props:Reference: