NPASS Natural Product

Natural Product: NPC470667

Natural Product ID:	NPC470667
Common Name:	Rel-Pseudonocardone A
IUPAC Name:	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(12-hydroxy-8-methoxy-3-methyl-7-oxo-12H-benzo[a]anthracen-1-yl)oxy]oxane-2-carboxylic acid
Synonyms:	Rel-Pseudonocardone A
Molecular Formula:	C26H24O10
Standard InCHIKey:	WFMULYCBFJRRNC-JJVNDNEESA-N
Standard InCHI:	InChI=1S/C26H24O10/c1-10-8-11-6-7-13-18(20(28)12-4-3-5-14(34-2)17(12)19(13)27)16(11)15(9-10)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-9,20-24,26,28-31H,1-2H3,(H,32,33)/t20?,21-,22-,23+,24-,26+/m0/s1
Canonical SMILES:	COc1cccc2c1C(=O)c1ccc3c(c1C2O)c(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)cc(c3)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
NPO32794	pseudonocardia sp.	Species	Pseudonocardiaceae	Bacteria				PMID[23025282]

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Biological Activity

Activity Type	# Activity
IC50	2
MIC	4

Activity Type	# Activity
Cell Line	1
Organism	4
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	>	50	ug/ml	15974612
NPT2	Others	Unspecified		MIC	>	50	ug/ml	24583355
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	50	ug/ml	20227875
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	50	ug/ml	22771007
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	IC50	=	38000	nM	19334707
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	100000	nM	10869191

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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 NPC470667 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	317
0.1-0.2	1160
0.2-0.3	2273
0.3-0.4	4825
0.4-0.5	6864
0.5-0.6	4599
0.6-0.7	4353
0.7-0.8	5106
0.8-0.85	1161
0.85-0.9	195
0.9-0.95	35
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8554	High Similarity	NPC230439
0.8554	High Similarity	NPC185103
0.8555	High Similarity	NPC280385
0.8555	High Similarity	NPC96605
0.8555	High Similarity	NPC280642

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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 NPC470667 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	879
0.2-0.3	1572
0.3-0.4	2530
0.4-0.5	2126
0.5-0.6	1116
0.6-0.7	426
0.7-0.8	124
0.8-0.85	57
0.85-0.9	1
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6952	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1243	Approved
0.6961	Remote Similarity	NPD7585	Approved
0.6964	Remote Similarity	NPD3268	Approved

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Structure

NPC470667 OpenBabel07101718302D 36 40 0 0 1 0 0 0 0 0999 V2000 0.8660 4.5000 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 -0.5000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -3.4641 3.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 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 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 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 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 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 1 0 0 0 22 24 1 0 0 0 0 22 30 1 6 0 0 0 23 26 1 0 0 0 0 23 31 1 6 0 0 0 24 25 1 1 0 0 0 24 36 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 35 1 1 0 0 0 26 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71451246
ChEMBL	CHEMBL2152474
ZINC

Physicochemical Properties

Molecular Weight:	496.14
ALogP:	-2.2893
MLogP:	3.22
XLogP:	2.326
# Rotatable Bonds:	11
Polar Surface Area:	162.98
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	36

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