NPASS Natural Product

Natural Product: NPC232044

Natural Product ID:	NPC232044
Common Name:	Porrigenin A
IUPAC Name:
Synonyms:
Molecular Formula:	C27H44O5
Standard InCHIKey:	FYRLHXNMINIDCB-FJQPKSSRSA-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	=	115	ug/ml	9599261
NPT168	Cell Line	P388	Mus musculus	IC50	=	270	ug/ml	9599261
NPT168	Cell Line	P388	Mus musculus	IC50	=	617	ug/ml	10.1584/jpestics.27.118
NPT1886	Cell Line	J774	Mus musculus	IC50	=	270	ug/ml	15165136
NPT1886	Cell Line	J774	Mus musculus	IC50	=	754	ug/ml	23734721
NPT1886	Cell Line	J774	Mus musculus	IC50	=	515	ug/ml	23734721
NPT2486	Cell Line	IGR-1	Homo sapiens	IC50	=	471	ug/ml	21288727
NPT2486	Cell Line	IGR-1	Homo sapiens	IC50	=	942	ug/ml	21504145
NPT2486	Cell Line	IGR-1	Homo sapiens	IC50	=	184	ug/ml	23734721
NPT3470	Cell Line	WEHI-164	Mus musculus	IC50	=	110	ug/ml	9599261

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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 NPC232044 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 NPC232044 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

NPC232044 OpenBabel07101718312D 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 1 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 1 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	44566819
ChEMBL	CHEMBL512238
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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