NPASS Natural Product

Natural Product: NPC472421

Natural Product ID:	NPC472421
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H26O6
Standard InCHIKey:	MTFSPOOVZVACDU-XYOKQWHBSA-N
Standard InCHI:	InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3/b12-8+
Canonical SMILES:	CCOC1c2c(OC)ccc(c2OC1C(O)(C)C)C(=O)/C=C/c1ccc(cc1)O
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
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	Stems			PMID[25891102]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	91.92	%	15620241
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4.42	ug/ml	18625769

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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 NPC472421 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	257
0.1-0.2	1068
0.2-0.3	2084
0.3-0.4	5022
0.4-0.5	7609
0.5-0.6	3323
0.6-0.7	3204
0.7-0.8	4513
0.8-0.85	1856
0.85-0.9	1408
0.9-0.95	519
0.95-1	26

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Similarity Score	Similarity Level	Natural Product ID
0.9241	High Similarity	NPC306829
0.9241	High Similarity	NPC265040
0.9241	High Similarity	NPC11561
0.9241	High Similarity	NPC161506
0.9241	High Similarity	NPC148757

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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 NPC472421 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	813
0.2-0.3	1491
0.3-0.4	2404
0.4-0.5	2146
0.5-0.6	1211
0.6-0.7	556
0.7-0.8	194
0.8-0.85	40
0.85-0.9	27
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.719	Intermediate Similarity	NPD9494	Approved
0.719	Intermediate Similarity	NPD2861	Phase 2
0.7192	Intermediate Similarity	NPD9493	Approved
0.72	Intermediate Similarity	NPD1608	Approved
0.7209	Intermediate Similarity	NPD6808	Phase 2

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Structure

NPC472421 OpenBabel07101718252D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.4305 3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 1.5522 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 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3402550
ZINC

Physicochemical Properties

Molecular Weight:	398.17
ALogP:	-0.3373
MLogP:	3.33
XLogP:	3.327
# Rotatable Bonds:	13
Polar Surface Area:	85.22
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	29

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