Dihydrospumigin N
AlkaPlorer ID: AK323925
Synonym: None
IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Structure
SMILES: NC(N)=NCCC[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)C(O)CCC1=CC=C(O)C=C1
InChI: InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(17-20-7-12-23(39)13-8-20)35-28(42)26(40)14-9-19-5-10-22(38)11-6-19/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21-,24+,25-,26?/m0/s1
InChIKey: WKADCTRDFMBYPU-FDHYGZKMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Sphaerospermopsis | Aphanizomenonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| Sphaerospermopsis torques-reginae | Sphaerospermopsis | Aphanizomenonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 598.7010000000004
TPSA？: 223.83
MolLogP？: -0.3594999999999937
Number of H-Donors: 8
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Thrombin | IC50 | 250000.0 | nM | 10.1021/acs.jnatprod.7b00370 |