NK372135A

CHEBI:66631 ·resolve ·ANTIFUNGAL ·EXACT SEEDED

A dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:25235 CHEBI:25235
CHEBI:51308 CHEBI:51308

Chemical structure

Computed structure properties
Molecular formula	C20H18N2O2
Charge	0
Average mass	318.376 Da
Monoisotopic mass	318.13683 Da
Source	ChEBI
InChIKey	QUPRNMGEDWRDBX-GZTJUZNOSA-N

SMILES

COc1ccc(/C=C(\C#N)C(C#N)Cc2ccc(OC)cc2)cc1

InChI

InChI=1S/C20H18N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-11,18H,12H2,1-2H3/b17-11+

Also called

(3Z)-2-(4-methoxybenzyl)-3-(4-methoxybenzylidene)butanedinitrile (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

reaxys:7141651

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:35718 CHEBI:35718

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:66631`	NK372135A	`antibioticmech:chebi-22fc903daa`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.