Molecule

Haligramide B

AlkaPlorer ID: AK021458

Synonym: ''

IUPAC Name: (2S,5S,11S,14S,20S,26S)-2-benzyl-11-(2-methylsulfanylethyl)-26-[2-[(R)-methylsulfinyl]ethyl]-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)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@](C)=O)N=C(O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C1=O

InChI: InChI=1S/C37H49N7O7S3/c1-52-19-14-24-35(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)38-25(15-20-54(2)51)36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-24/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-,54+/m0/s1

InChIKey: NVTNPQUBTWLADB-WAGOZURZSA-N

Reference

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

PubChem CID: 162903417

LOTUS: LTS0251960

SuperNatural Ⅲ: SN0180174-01

NPASS: NPC68063

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: 800.0419999999998

TPSA？: 188.66

MolLogP？: 3.890000000000004

Number of H-Donors: 3

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi