Molecule

Emestrin

AlkaPlorer ID: AK021985

Synonym: None

IUPAC Name: (1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione

Structure

SMILES: COC1=CC=C2C=C1OC1=CC(=CC=C1O)[C@H](O)[C@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O

InChI: InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1

InChIKey: UWWYWUMDYAWTKK-YITDFDIYSA-N

Reference

Structure and absolute configuration of emestrin, a new macrocyclic epidithiodioxopiperazine from Emericell striata

PubChem CID: 11758256

LOTUS: LTS0245357

SuperNatural Ⅲ: SN0382276-02

NPASS: NPC61564

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NPAtlas: NPA000758

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Laurencia brongniartii	Laurencia	Rhodomelaceae	Ceramiales	Florideophyceae	Rhodophyta	None	Eukaryota
Peganum nigellastrum	Peganum	Nitrariaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Couepia paraensis	Couepia	Chrysobalanaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspergillus nidulans	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 598.6110000000001

TPSA？: 155.3

MolLogP？: 2.0245999999999995

Number of H-Donors: 3

Number of H-Acceptors: 12

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi