Molecule

Haematocin

AlkaPlorer ID: AK032181

Synonym: None

IUPAC Name: [(1R,4S,5S,11R,14S,15S)-15-acetyloxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] acetate

Structure

SMILES: CS[C@@]12CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C2=O

InChI: InChI=1S/C24H26N2O6S2/c1-13(27)31-17-9-5-7-15-11-23(33-3)22(30)26-20-16(8-6-10-18(20)32-14(2)28)12-24(26,34-4)21(29)25(23)19(15)17/h5-10,17-20H,11-12H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1

InChIKey: FPNHTLQJBSBNHG-KHTMQFLISA-N

Reference

Haematocin, a New Antifungal Diketopiperazine Produced by Nectria haematococca Berk. et Br. (880701a-1) Causing Nectria Blight Disease on Ornamental Plants.

PubChem CID: 10744048

LOTUS: LTS0178643

SuperNatural Ⅲ: SN0092013-01

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NPAtlas: NPA019407

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Nectria	Oreasteridae	Valvatida	Asteroidea	Echinodermata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 502.61400000000026

TPSA？: 93.22

MolLogP？: 2.1762

Number of H-Donors: 0

Number of H-Acceptors: 8

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi