NPASS Natural Product

Natural Product: NPC273290

Natural Product ID:	NPC273290
Common Name:	Agigenin
IUPAC Name:
Synonyms:	Agigenin
Molecular Formula:	C27H44O5
Standard InCHIKey:	FYRLHXNMINIDCB-LEGLVIAUSA-N
Standard InCHI:	InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C
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	Collection Location	Collection Time	Reference
NPO33365	allium porrum	Species	Amaryllidaceae	Eukaryota				PMID[9358643]

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Biological Activity

Activity Type	# Activity
IC50	11

Activity Type	# Activity
Cell Line	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	609	ug/ml	23734721
NPT168	Cell Line	P388	Mus musculus	IC50	=	471	ug/ml	23734721
NPT168	Cell Line	P388	Mus musculus	IC50	=	354	ug/ml	23734721
NPT1886	Cell Line	J774	Mus musculus	IC50	=	655	ug/ml	18765691
NPT1886	Cell Line	J774	Mus musculus	IC50	=	896	ug/ml	18765691
NPT1886	Cell Line	J774	Mus musculus	IC50	=	321	ug/ml	10.1007/s00044-010-9360-z
NPT2486	Cell Line	IGR-1	Homo sapiens	IC50	=	264	ug/ml	18765691
NPT2486	Cell Line	IGR-1	Homo sapiens	IC50	=	627	ug/ml	PubChem BioAssay data set
NPT3470	Cell Line	WEHI-164	Mus musculus	IC50	=	210	ug/ml	23734721
NPT3470	Cell Line	WEHI-164	Mus musculus	IC50	=	836	ug/ml	18955526

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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 NPC273290 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	229
0.1-0.2	2346
0.2-0.3	6814
0.3-0.4	10543
0.4-0.5	4450
0.5-0.6	3500
0.6-0.7	2082
0.7-0.8	682
0.8-0.85	118
0.85-0.9	105
0.9-0.95	17
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8172	Intermediate Similarity	NPC470591
0.8193	Intermediate Similarity	NPC67657
0.8193	Intermediate Similarity	NPC18857
0.8211	Intermediate Similarity	NPC134967
0.8211	Intermediate Similarity	NPC310138

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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 NPC273290 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	269
0.1-0.2	3539
0.2-0.3	3637
0.3-0.4	1058
0.4-0.5	330
0.5-0.6	241
0.6-0.7	73
0.7-0.8	12
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5603	Remote Similarity	NPD6649	Approved
0.5603	Remote Similarity	NPD6650	Approved
0.5603	Remote Similarity	NPD6617	Approved
0.5603	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5603	Remote Similarity	NPD6869	Approved

Showing 1 to 5 of 151 entries

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Structure

NPC273290 OpenBabel07101719142D 32 37 0 0 1 0 0 0 0 0999 V2000 -2.4271 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.1756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3559 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2219 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0880 2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2219 2.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8200 2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8200 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0880 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2219 3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 25 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 1 1 6 0 0 0 15 24 1 0 0 0 0 15 27 1 6 0 0 0 16 9 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 1 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 1 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 1 0 0 0 22 30 1 6 0 0 0 23 11 1 1 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 1 0 0 0 25 3 1 1 0 0 0 26 4 1 1 0 0 0 27 8 1 1 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566818
ChEMBL	CHEMBL468875
ZINC

Physicochemical Properties

Molecular Weight:	448.32
ALogP:	-0.6482
MLogP:	3.88
XLogP:	4.831
# Rotatable Bonds:	7
Polar Surface Area:	79.15
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	32

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