NPASS Natural Product

Natural Product: NPC2088

Natural Product ID:	NPC2088
Common Name:	Allicin
IUPAC Name:	3-prop-2-enylsulfinylsulfanylprop-1-ene
Synonyms:	Allicin; Diallyl Thiosulfinate
Molecular Formula:	C6H10OS2
Standard InCHIKey:	JDLKFOPOAOFWQN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
Canonical SMILES:	C=CCSS(=O)CC=C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28923	Allium fistulosum	Species	Amaryllidaceae	Eukaryota	TCMID*
NPO28923	Allium fistulosum	Species	Amaryllidaceae	Eukaryota	TCM_Taiwan*
NPO28923	Allium fistulosum	Species	Amaryllidaceae	Eukaryota	HerDing*
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota	TM-MC*
NPO667	Bulbus allii fistulosi	NA	NA	NA	TCMID*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	TM-MC*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	TCMID*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	TCM_Taiwan*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	HerDing*
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
EC50	3
IC50	13
Ki	4
MIC	1
Others	12

Activity Type	# Activity
Cell Line	6
Individual Protein	10
Organism	14
Others	2
Protein Complex	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	5500	nM	18467007
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	83800	nM	18467007
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	500	nM	10.1039/C0MD00241K
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	103500	nM	18467007
NPT2	Others	Unspecified		IC50	=	20	nM	18467007
NPT2	Others	Unspecified		Ki	=	1040	nM	20692829
NPT214	Individual Protein	Cathepsin B	Homo sapiens	Ki	=	8600	nM	20692829
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	2.15	mg/dl	18595719
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	42.69	mg/dl	18595719
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	20.34	mg/dl	18595719

Showing 1 to 10 of 33 entries

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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 NPC2088 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	10321
0.1-0.2	18837
0.2-0.3	1499
0.3-0.4	187
0.4-0.5	28
0.5-0.6	4
0.6-0.7	4
0.7-0.8	3
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6216	Remote Similarity	NPC205586
0.6667	Remote Similarity	NPC476550
0.6765	Remote Similarity	NPC277288
0.68	Remote Similarity	NPC476549
0.7037	Intermediate Similarity	NPC156018

Showing 1 to 5 of 13 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 NPC2088 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3734
0.1-0.2	5101
0.2-0.3	284
0.3-0.4	26
0.4-0.5	7
0.5-0.6	9
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5667	Remote Similarity	NPD8227	Approved
0.5667	Remote Similarity	NPD8230	Phase 3
0.5714	Remote Similarity	NPD8229	Phase 3
0.5862	Remote Similarity	NPD8550	Phase 3
0.5862	Remote Similarity	NPD8552	Clinical (unspecified phase)

Showing 1 to 5 of 5 entries

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Structure

External Identifiers

PubChem CID	65036
ChEMBL	CHEMBL359965
ZINC

Physicochemical Properties

Molecular Weight:	162.02
ALogP:	1.5076
MLogP:	1.79
XLogP:	0.237
# Rotatable Bonds:	5
Polar Surface Area:	61.58
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	9

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