NPASS Natural Product

Natural Product: NPC10576

Natural Product ID:	NPC10576
Common Name:	Psoromic Acid
IUPAC Name:	10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
Synonyms:	NSC-92186
Molecular Formula:	C18H14O8
Standard InCHIKey:	FUCWJKJZOHOLEO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
Canonical SMILES:	COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1157	Lichen usnea	NA	NA	NA	UNPD*
NPO12043	Eria coronaria	Species	Orchidaceae	Eukaryota	UNPD*
NPO12319	Xanthogaleruca luteola	Species	Chrysomelidae	Eukaryota	UNPD*
NPO12523	Dendrobium moniliforme	Species	Orchidaceae	Eukaryota	UNPD*
NPO15622	Calea nelsonii	Species	Asteraceae	Eukaryota	UNPD*
NPO20801	Antrodia sinuosa	Species	Fomitopsidaceae	Eukaryota	UNPD*
NPO24628.1	Lamium galeobdolon subsp. montanum	Subspecies	Lamiaceae	Eukaryota	UNPD*
NPO25007	Cladonia stellaris	Species	Cladoniaceae	Eukaryota	TCMID*
NPO2602	Usnea longissima	Species	Parmeliaceae	Eukaryota	TCMID*
NPO5348	Colletotrichum acutatum	Species	Glomerellaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	15
MIC	1
Others	4
Potency	5

Activity Type	# Activity
Cell Line	1
Individual Protein	10
Organism	7
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		5623.4	nM	PubChem BioAssay data set
NPT1140	Organism	Escherichia coli ATCC 8739	Escherichia coli ATCC 8739	IC50	>	64000	nM	23806111
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	98.9	%	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	=	88.9	%	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	17000	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	15100	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	5300	nM	9083483
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	12300	nM	9083483
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		79432.8	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 NPC10576 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	332
0.1-0.2	1374
0.2-0.3	2767
0.3-0.4	6204
0.4-0.5	6692
0.5-0.6	2727
0.6-0.7	3867
0.7-0.8	4972
0.8-0.85	1704
0.85-0.9	207
0.9-0.95	25
0.95-1	18

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Similarity Score	Similarity Level	Natural Product ID
0.8545	High Similarity	NPC82592
0.8545	High Similarity	NPC16082
0.8545	High Similarity	NPC2928
0.8545	High Similarity	NPC255807
0.8545	High Similarity	NPC31018

Showing 1 to 5 of 200 entries

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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 NPC10576 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	991
0.2-0.3	1877
0.3-0.4	2596
0.4-0.5	1826
0.5-0.6	948
0.6-0.7	394
0.7-0.8	155
0.8-0.85	23
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6927	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7039	Approved
0.6931	Remote Similarity	NPD7038	Approved
0.6943	Remote Similarity	NPD4287	Approved
0.6954	Remote Similarity	NPD7699	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID10576 OpenBabel06191715332D 26 28 0 0 0 0 0 0 0 0999 V2000 2.6228 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 3.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 3.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 2.0245 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 7 1 0 0 0 0 2 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23725
ChEMBL	CHEMBL176570
ZINC

Physicochemical Properties

Molecular Weight:	358.07
ALogP:	0.0945
MLogP:	2.56
XLogP:	2.677
# Rotatable Bonds:	8
Polar Surface Area:	119.36
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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