Molecule

Haligramide A

AlkaPlorer ID: AK021497

Synonym: None

IUPAC Name: (2S,5S,11S,14S,20S,26S)-2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone

Structure

SMILES: CSCC[C@@H]1N=C(O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCSC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

InChI: InChI=1S/C37H49N7O6S3/c1-51-19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-52-2)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-/m0/s1

InChIKey: SWVJMXXZNXPPSG-QXUMGSNFSA-N

Reference

Haligramides A and B, Two New Cytotoxic Hexapeptides from the Marine Sponge <i>Haliclona nigra</i>

PubChem CID: 10417806

LOTUS: LTS0201064

SuperNatural Ⅲ: SN0357474-01

NPASS: NPC96016

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Dacrycarpus dacrydioides	Dacrycarpus	Podocarpaceae	Araucariales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Thalictrum venulosum	Thalictrum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 784.0429999999998

TPSA？: 171.59

MolLogP？: 4.874500000000004

Number of H-Donors: 3

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	5.17	ug.mL-1	10.1021/np000051+
Homo sapiens	HCT-15	IC50	15.62	ug.mL-1	10.1021/np000051+
Homo sapiens	SF-539	IC50	9.0	ug.mL-1	10.1021/np000051+
Homo sapiens	SNB-19	IC50	9.08	ug.mL-1	10.1021/np000051+