NPASS Natural Product

Natural Product: NPC313717

Natural Product ID:	NPC313717
Common Name:	Marfuraquinocin D
IUPAC Name:	(2S,3R)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-4-hydroxy-2-(hydroxymethyl)-7-methoxy-3-methyl-2H-benzo[g][1]benzofuran-6,9-dione
Synonyms:
Molecular Formula:	C26H32O6
Standard InCHIKey:	FOTKGFOGIIZYTA-OYISTZKKSA-N
Standard InCHI:	InChI=1S/C26H32O6/c1-14-7-6-9-25(2,3)16(14)8-10-26(4)20(13-27)32-24-21-15(11-18(29)22(24)26)23(30)19(31-5)12-17(21)28/h11-12,16,20,27,29H,1,6-10,13H2,2-5H3/t16?,20-,26+/m1/s1
Canonical SMILES:	OC[C@H]1Oc2c([C@@]1(C)CCC1C(=C)CCCC1(C)C)c(O)cc1c2C(=O)C=C(C1=O)OC
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
NPO6655.3	Streptomyces niveus scsio 3406	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	4
MIC	7

Activity Type	# Activity
Cell Line	4
Organism	5
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	24251399
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8	ug/ml	24251399
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	8	ug/ml	24251399
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	24251399
NPT2	Others	Unspecified		MIC	>	128	ug/ml	24251399
NPT2	Others	Unspecified		MIC	=	128	ug/ml	24251399
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	18300	nM	24251399
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	8800	nM	24251399
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	15500	nM	24251399
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	128	ug/ml	24251399

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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 NPC313717 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	326
0.1-0.2	1125
0.2-0.3	2197
0.3-0.4	4339
0.4-0.5	7158
0.5-0.6	4688
0.6-0.7	3611
0.7-0.8	4937
0.8-0.85	2061
0.85-0.9	435
0.9-0.95	9
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.865	High Similarity	NPC253904
0.865	High Similarity	NPC476238
0.865	High Similarity	NPC210597
0.865	High Similarity	NPC285623
0.865	High Similarity	NPC477957

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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 NPC313717 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	864
0.2-0.3	1703
0.3-0.4	2558
0.4-0.5	1943
0.5-0.6	1131
0.6-0.7	413
0.7-0.8	181
0.8-0.85	32
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7035	Intermediate Similarity	NPD4004	Approved
0.7035	Intermediate Similarity	NPD4002	Approved
0.7037	Intermediate Similarity	NPD6696	Suspended
0.7042	Intermediate Similarity	NPD8067	Phase 3
0.7052	Intermediate Similarity	NPD7236	Approved

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Structure

CID313717 OpenBabel06191716122D 32 35 0 0 1 0 0 0 0 0999 V2000 -4.5817 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 0.8601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9400 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 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 14 2 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 28 2 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 26 1 6 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 30 2 0 0 0 0 24 32 1 0 0 0 0 26 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	73213688
ChEMBL	CHEMBL3092699
ZINC

Physicochemical Properties

Molecular Weight:	440.22
ALogP:	-0.0564
MLogP:	3.66
XLogP:	4.511
# Rotatable Bonds:	11
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	32

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