Molecule

Notoamide S

AlkaPlorer ID: AK054582

Synonym: None

IUPAC Name: (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Structure

SMILES: C=CC(C)(C)C1=C(C[C@@H]2N=C(O)[C@@H]3CCCN3C2=O)C2=C(N1)C(CC=C(C)C)=C(O)C=C2

InChI: InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/t19-,20-/m0/s1

InChIKey: ZGWIWQJHQKPWGB-PMACEKPBSA-N

Reference

Correction to “Isolation of Notoamide S and Enantiomeric 6-<i>epi</i>-Stephacidin A from the Terrestrial Fungus <i>Aspergillus amoenus</i>: Biogenetic Implications”

PubChem CID: 38363979

LOTUS: LTS0148024

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NPAtlas: NPA020208

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 435.56800000000015

TPSA？: 88.92

MolLogP？: 4.718000000000004

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001741	C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O>>C=CC(C)(C)c1[nH]c2c3c(ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)OC(C)(C)C=C3	RXN-16108
AKRT001742	C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O>>CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@@H]1CC24CCCN2C(=O)C1(C3)NC4=O	RXN-16106
AKRT001745	C=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	RXN-16105
AKRT005317	CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@@H]1C[C@]24CCCN2C(=O)[C@@]1(C3)NC4=O>>C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	MNXR184706