NPASS Natural Product

Natural Product: NPC473666

Natural Product ID:	NPC473666
Common Name:	n.a.
IUPAC Name:
Synonyms:	1-Acetylbisindigotin
Molecular Formula:	C34H20N4O3
Standard InCHIKey:	JOHUUDIFIYMXHW-GCUVURNUSA-N
Standard InCHI:	InChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30-
Canonical SMILES:	CC(=O)N1c2ccccc2C(=O)/C/1=C1/N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2
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
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota				PMID[15787451]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	3000	nM	PubChem BioAssay data set

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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 NPC473666 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	424
0.1-0.2	2688
0.2-0.3	11413
0.3-0.4	12105
0.4-0.5	1718
0.5-0.6	1374
0.6-0.7	1018
0.7-0.8	134
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6878	Remote Similarity	NPC70155
0.6878	Remote Similarity	NPC70949
0.6881	Remote Similarity	NPC141454
0.6882	Remote Similarity	NPC470680
0.6882	Remote Similarity	NPC100104

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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 NPC473666 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	675
0.2-0.3	1127
0.3-0.4	2030
0.4-0.5	2468
0.5-0.6	1903
0.6-0.7	634
0.7-0.8	53
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
0.6632	Remote Similarity	NPD3583	Phase 2
0.6634	Remote Similarity	NPD1952	Discontinued
0.6635	Remote Similarity	NPD7187	Phase 2
0.6635	Remote Similarity	NPD8399	Phase 1
0.6635	Remote Similarity	NPD8423	Phase 2

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Structure

NPC473666 OpenBabel07101718302D 41 48 0 0 0 0 0 0 0 0999 V2000 1.2609 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 3.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 5.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 5.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 3.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 3.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 5.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 18 38 1 0 0 0 0 18 39 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 36 1 0 0 0 0 31 33 1 0 0 0 0 31 37 2 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 34 41 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL448563
ZINC

Physicochemical Properties

Molecular Weight:	532.15
ALogP:	-2.1333
MLogP:	4.43
XLogP:	6.71
# Rotatable Bonds:	4
Polar Surface Area:	94.96
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	8
# Heavy Atoms:	41

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