batzelladine B

CHEBI:65467 ·resolve ·ANTIVIRAL ·EXACT SEEDED

A carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV 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:22315 CHEBI:22315
CHEBI:24436 CHEBI:24436
CHEBI:26979 CHEBI:26979
CHEBI:33308 CHEBI:33308
CHEBI:38670 CHEBI:38670
CHEBI:88047 CHEBI:88047

Chemical structure

Computed structure properties
Molecular formula	C40H67N9O4
Charge	0
Average mass	738.035 Da
Monoisotopic mass	737.5316 Da
Source	ChEBI
InChIKey	CFRXQGXKLCOKGG-BNKKYZKKSA-N

SMILES

[H][C@]12CC[C@]3([H])C(C(=O)OCCCCCCCCCC4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)=C(C)N=C(N[C@H](CCCCCCC)C1)N23

InChI

InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m1/s1

Also called

9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate (EXACT_SYNONYM)— chebi
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,2a,6,7,8,8a-hexahydro-4-methyl-, 9-(4-((4-((aminoiminomethyl)amino)butoxy)carbonyl)-1,2,3,5,6,7-hexahydro-1-iminopyrrolo(1,2-c)pyrimidin-3-yl)nonyl ester, (7S)- (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:161503-23-7

Activity roles

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

CHEBI:64947 CHEBI:64947

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:65467`	batzelladine B	`antibioticmech:chebi-e1c2c2848b`	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.