NPASS Natural Product

Natural Product: NPC116930

Natural Product ID:	NPC116930
Common Name:	Chinikomycin B
IUPAC Name:	(2E,4E,6R)-N-[5-chloro-4-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-2,4,6-trimethyldeca-2,4-dienamide
Synonyms:
Molecular Formula:	C31H35ClN2O6
Standard InCHIKey:	CRKWSNXPXJXAAZ-RWZZEPMSSA-N
Standard InCHI:	InChI=1S/C31H35ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,35H,5-6,11,14-15H2,1-4H3,(H,33,40)(H,34,38)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1
Canonical SMILES:	CCCC[C@H](/C=C(/C=C(/C(=NC1=CC(=O)C(=C(C1=O)Cl)/C=C/C=C/C=C/C(=NC1=C(O)CCC1=O)O)O)C)C)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
NPO32004	Streptomyces m-045	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	6	ug/ml	15787434
NPT2	Others	Unspecified		IC50	=	3.04	ug/ml	15787434

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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 NPC116930 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	52
0.1-0.2	362
0.2-0.3	6539
0.3-0.4	17968
0.4-0.5	5546
0.5-0.6	396
0.6-0.7	21
0.7-0.8	5
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	Natural Product ID
0.5603	Remote Similarity	NPC128501
0.5612	Remote Similarity	NPC469836
0.5625	Remote Similarity	NPC473051
0.5625	Remote Similarity	NPC473050
0.5636	Remote Similarity	NPC314500

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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 NPC116930 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	67
0.1-0.2	256
0.2-0.3	2434
0.3-0.4	5496
0.4-0.5	871
0.5-0.6	31
0.6-0.7	5
0.7-0.8	1
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
0.5684	Remote Similarity	NPD3709	Clinical (unspecified phase)
0.5702	Remote Similarity	NPD6404	Discontinued
0.576	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD7747	Phase 1
0.5984	Remote Similarity	NPD7746	Phase 1

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Structure

CID116930 OpenBabel06191715472D 40 41 0 0 1 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4398 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 2.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6477 -0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 2 1 6 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 30 1 0 0 0 0 23 33 1 0 0 0 0 24 29 2 0 0 0 0 24 35 1 0 0 0 0 25 29 1 0 0 0 0 25 36 2 0 0 0 0 26 37 2 0 0 0 0 27 34 2 3 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 39 2 0 0 0 0 31 33 2 3 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11296014
ChEMBL	CHEMBL475672
ZINC

Physicochemical Properties

Molecular Weight:	566.22
ALogP:	2.3383
MLogP:	3.88
XLogP:	5.754
# Rotatable Bonds:	20
Polar Surface Area:	136.62
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	40

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