NPASS Natural Product

Natural Product: NPC80035

Natural Product ID:	NPC80035
Common Name:	Tetrangomycin
IUPAC Name:	(3R)-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Synonyms:	Tetrangomycin
Molecular Formula:	C19H14O5
Standard InCHIKey:	UGEKKXLEYACFTD-LJQANCHMSA-N
Standard InCHI:	InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1
Canonical SMILES:	O=C1C[C@](C)(O)Cc2c1c1c(cc2)C(=O)c2c(C1=O)cccc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11939	Pseudocyphellaria mougeotiana	Species	Lobariaceae	Eukaryota	UNPD*
NPO19685	Streptomyces cyanogenus	Species	Streptomycetaceae	Bacteria	PMID[21188999]
NPO21021	Hemisteptia lyrata	Species	Asteraceae	Eukaryota	UNPD*
NPO2630	Phytophthora infestans	Species	NA	Eukaryota	UNPD*
NPO29017	Acer barbinerve	Species	Aceraceae	Eukaryota	UNPD*
NPO33103	amycolatopsis sp. hca1	Species	Pseudonocardiaceae	Bacteria	PMID[23131338]
NPO33526	Streptomyces sp. CB01913	Species	Streptomycetaceae	Bacteria	PMID[26335269]
NPO9279	Thalictrum dasycarpum	Species	Ranunculaceae	Eukaryota	UNPD*

Showing 1 to 8 of 8 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	9
MIC	3

Activity Type	# Activity
Cell Line	7
Organism	3
Others	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	11	ug/ml	26335269
NPT2	Others	Unspecified		IC50	=	1550	nM	21188999
NPT2	Others	Unspecified		IC50	=	17740	nM	23131338
NPT374	Cell Line	SF-539	Homo sapiens	IC50	=	3200	nM	26335269
NPT387	Cell Line	M14	Homo sapiens	IC50	=	2400	nM	26335269
NPT399	Cell Line	SF-295	Homo sapiens	IC50	=	12000	nM	26335269
NPT405	Cell Line	NCI-H226	Homo sapiens	IC50	=	7200	nM	26335269
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	36070	nM	23131338
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	9.7	ug/ml	26335269
NPT784	Cell Line	MDA-MB-468	Homo sapiens	IC50	=	16000	nM	26335269

Showing 1 to 10 of 12 entries

Previous1 2Next

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 NPC80035 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	261
0.1-0.2	1347
0.2-0.3	2305
0.3-0.4	5969
0.4-0.5	7474
0.5-0.6	4738
0.6-0.7	5484
0.7-0.8	2901
0.8-0.85	269
0.85-0.9	110
0.9-0.95	29
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC309430
0.8333	Intermediate Similarity	NPC66029
0.8333	Intermediate Similarity	NPC226656
0.8333	Intermediate Similarity	NPC66508
0.8345	Intermediate Similarity	NPC270899

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC80035 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	1011
0.2-0.3	1228
0.3-0.4	2614
0.4-0.5	2329
0.5-0.6	1174
0.6-0.7	418
0.7-0.8	85
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6646	Remote Similarity	NPD6801	Discontinued
0.6646	Remote Similarity	NPD6844	Discontinued
0.6667	Remote Similarity	NPD4625	Phase 3
0.6667	Remote Similarity	NPD3317	Approved
0.6667	Remote Similarity	NPD7893	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID80035 OpenBabel06191715422D 24 27 0 0 1 0 0 0 0 0999 V2000 3.7229 1.9659 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 -1.7321 0.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 2.5981 1.5000 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 -0.8660 -0.5000 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 -1.7321 -2.0000 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 1.7321 0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 1 1 1 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11738774
ChEMBL	CHEMBL1668772
ZINC

Physicochemical Properties

Molecular Weight:	322.08
ALogP:	-1.2014
MLogP:	3
XLogP:	1.392
# Rotatable Bonds:	3
Polar Surface Area:	91.67
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs