173327-16-7
AlkaPlorer ID: AK059118
Synonym: None
IUPAC Name: [(2S)-2-hydroxy-3-phenylpropyl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
Structure
SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OC[C@@H](O)CC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C)[C@@H](C)CC
InChI: InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
InChIKey: SRDQCTAIKDYCFB-CCEKAITJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dolabella auricularia | Dolabella | Aplysiidae | Aplysiida | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 747.031
TPSA？: 141.44000000000003
MolLogP？: 5.010900000000007
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa S3 | IC50 | 2.9 | nM | 10.1021/acs.jnatprod.1c01135 |