NK372135B

CHEBI:66632 ·resolve ·ANTIFUNGAL ·EXACT SEEDED

A dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 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:51308 CHEBI:51308
CHEBI:51683 CHEBI:51683

Chemical structure

Computed structure properties
Molecular formula	C21H20N2O3
Charge	0
Average mass	348.402 Da
Monoisotopic mass	348.14739 Da
Source	ChEBI
InChIKey	KGCCITMWQZHGKS-WOJGMQOQSA-N

SMILES

COc1ccc(CC(C#N)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1

InChI

InChI=1S/C21H20N2O3/c1-24-19-7-4-15(5-8-19)10-17(13-22)18(14-23)11-16-6-9-20(25-2)21(12-16)26-3/h4-9,11-12,17H,10H2,1-3H3/b18-11+

Also called

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

Cross-references

Equivalent identifiers for this same structure in other resources.

reaxys:7145532

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:66632`	NK372135B	`antibioticmech:chebi-bda93c343f`	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.