Molecule

Tryptophan; (±)-form, Nα-Ac

AlkaPlorer ID: AK316784

Synonym: None

IUPAC Name: 2-acetamido-3-(1H-indol-3-yl)propanoic acid

Structure

SMILES: CC(O)=NC(CC1=CNC2=CC=CC=C12)C(=O)O

InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)

InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N

Reference

Overexpression of a three-gene conidial pigment biosynthetic pathway in Aspergillus nidulans reveals the first NRPS known to acetylate tryptophan

PubChem CID: 2002

CAS: 1218-34-4

LOTUS: LTS0013348

COCONUT: CNP0293251.5

{

NPAtlas: NPA015473

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Pumilus	Kraussinidae	Terebratulida	Rhynchonellata	Brachiopoda	Metazoa	Eukaryota
Salsola collina	Salsola	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Penicillium commune	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 246.266

TPSA？: 85.68

MolLogP？: 2.14

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	786-0	GI50	100000.0	nM	None
Homo sapiens	A498	GI50	100000.0	nM	None
Homo sapiens	A549	GI50	100000.0	nM	None
Homo sapiens	ACHN	GI50	100000.0	nM	None
Homo sapiens	BT-549	GI50	100000.0	nM	None
Homo sapiens	CAKI-1	GI50	100000.0	nM	None
Homo sapiens	CCRF-CEM	GI50	100000.0	nM	None
Homo sapiens	COLO 205	GI50	100000.0	nM	None
Homo sapiens	DU-145	GI50	100000.0	nM	None
Homo sapiens	EKVX	GI50	100000.0	nM	None
Homo sapiens	HCT-116	GI50	100000.0	nM	None
Homo sapiens	HCT-15	GI50	100000.0	nM	None
Homo sapiens	HEK293	IC50	67602.0	nM	None
Homo sapiens	HL-60	GI50	100000.0	nM	None
Homo sapiens	HOP-62	GI50	100000.0	nM	None
Homo sapiens	HOP-92	GI50	100000.0	nM	None
Homo sapiens	Hs-578T	GI50	100000.0	nM	None
Homo sapiens	HT-29	GI50	100000.0	nM	None
Homo sapiens	IGROV-1	GI50	100000.0	nM	None
Homo sapiens	K562	GI50	100000.0	nM	None
Homo sapiens	KM12	GI50	100000.0	nM	None
Homo sapiens	LOX IMVI	GI50	100000.0	nM	None
Homo sapiens	M14	GI50	100000.0	nM	None
Homo sapiens	Malme-3M	GI50	100000.0	nM	None
Homo sapiens	MCF7	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-231	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-435	GI50	100000.0	nM	None
Homo sapiens	MDA-N	GI50	100000.0	nM	None
Homo sapiens	NCI/ADR-RES	GI50	100000.0	nM	None
Homo sapiens	NCI-H226	GI50	100000.0	nM	None
Homo sapiens	NCI-H23	GI50	100000.0	nM	None
Homo sapiens	NCI-H322M	GI50	100000.0	nM	None
Homo sapiens	NCI-H460	GI50	100000.0	nM	None
Homo sapiens	NCI-H522	GI50	100000.0	nM	None
Homo sapiens	Nuclear receptor subfamily 0 group B member 1	IC50	67602.0	nM	None
Homo sapiens	OVCAR-3	GI50	100000.0	nM	None
Homo sapiens	OVCAR-4	GI50	100000.0	nM	None
Homo sapiens	OVCAR-5	GI50	100000.0	nM	None
Homo sapiens	OVCAR-8	GI50	100000.0	nM	None
Homo sapiens	PC-3	GI50	100000.0	nM	None
Homo sapiens	RPMI-8226	GI50	100000.0	nM	None
Homo sapiens	RXF 393	GI50	100000.0	nM	None
Homo sapiens	SF-268	GI50	100000.0	nM	None
Homo sapiens	SF-295	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-2	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-28	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-5	GI50	100000.0	nM	None
Homo sapiens	SK-OV-3	GI50	100000.0	nM	None
Homo sapiens	SN12C	GI50	100000.0	nM	None
Homo sapiens	SNB-19	GI50	100000.0	nM	None
Homo sapiens	SR	GI50	100000.0	nM	None
Homo sapiens	SW-620	GI50	100000.0	nM	None
Homo sapiens	T47D	GI50	100000.0	nM	None
Homo sapiens	TK-10	GI50	100000.0	nM	None
Homo sapiens	U-251	GI50	100000.0	nM	None
Homo sapiens	UACC-257	GI50	26242.19	nM	None
Homo sapiens	UACC-62	GI50	100000.0	nM	None
Homo sapiens	UO-31	GI50	100000.0	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	7375.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	14715.7	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT002320	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>CC(=O)NC(Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O	None
AKRT002321	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O>>CC(=O)NC(CC(=O)c1ccccc1NC=O)C(=O)O	enzymemap_9769
AKRT002322	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O>>CC(=O)O	enzymemap_76473
AKRT002323	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O>>NC(Cc1c[nH]c2ccccc12)C(=O)O	enzymemap_76473
AKRT005201	CC(C)=CCOP(=O)(O)OP(=O)(O)O.CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O>>CC(=O)NC(Cc1c[nH]c2c(CC=C(C)C)cccc12)C(=O)O	enzymemap_41303
AKRT005202	CC(C)=CCOP(=O)(O)OP(=O)(O)O.CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O>>CC(=O)NC(Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O	enzymemap_40449