NPASS Natural Product

Natural Product: NPC125736

Natural Product ID:	NPC125736
Common Name:	Dl-Homocystine
IUPAC Name:	2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
Synonyms:
Molecular Formula:	C8H16N2O4S2
Standard InCHIKey:	ZTVZLYBCZNMWCF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
Canonical SMILES:	NC(C(=O)O)CCSSCCC(C(=O)O)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota		HerDing*
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota		TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[11592966]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[10588216]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[19309105]
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		TCM_Taiwan*
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		HerDing*
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		TCMID*

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4412	Individual Protein	Betaine--homocysteine S-methyltransferase 1	Homo sapiens	Inhibition	=	0	%	16789755

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC125736 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	19408
0.2-0.3	9683
0.3-0.4	1171
0.4-0.5	282
0.5-0.6	86
0.6-0.7	76
0.7-0.8	32
0.8-0.85	5
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5614	Remote Similarity	NPC101249
0.5625	Remote Similarity	NPC268927
0.5625	Remote Similarity	NPC276928
0.5625	Remote Similarity	NPC64250
0.5652	Remote Similarity	NPC126681

Showing 1 to 5 of 144 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC125736 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	5594
0.2-0.3	2423
0.3-0.4	691
0.4-0.5	197
0.5-0.6	85
0.6-0.7	36
0.7-0.8	16
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8596	Approved
0.5614	Remote Similarity	NPD8866	Approved
0.5614	Remote Similarity	NPD8867	Approved
0.5614	Remote Similarity	NPD8850	Approved
0.5652	Remote Similarity	NPD9451	Clinical (unspecified phase)

Showing 1 to 5 of 76 entries

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Structure

External Identifiers

PubChem CID	10010;4868168
ChEMBL	CHEMBL212056
ZINC

Physicochemical Properties

Molecular Weight:	268.06
ALogP:	-1.6652
MLogP:	1.46
XLogP:	-2.596
# Rotatable Bonds:	13
Polar Surface Area:	177.24
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	16

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