NPASS Natural Product

Natural Product: NPC317900

Natural Product ID:	NPC317900
Common Name:	8-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione
IUPAC Name:	8-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione
Synonyms:
Molecular Formula:	C14H10O5
Standard InCHIKey:	CKCXAMWUYPZVFL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3
Canonical SMILES:	CC(c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO30050	Tabebuia incana	Species	Bignoniaceae	Eukaryota	bark		DOI[10.1590/S0044-59672007000100011]
NPO30232	Kigelia pinnata	Species	Bignoniaceae	Eukaryota			DOI[10.1016/0031-9422(81)80128-8]
NPO30549	Tabebuia barbata	Species	Bignoniaceae	Eukaryota	bark		PMID[9567326]
NPO30968	Tabebuia impetiginosa	Species	Bignoniaceae	Eukaryota			DOI[10.1039/P19910002323]
NPO31330	Tabebuia ochracea	Species	Bignoniaceae	Eukaryota	Stems		DOI[10.1076/phbi.35.4.227.13306]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota		Brazil	PMID[19674905]

Showing 1 to 6 of 6 entries

Previous1Next

Biological Activity

Activity Type	# Activity
ED50	1
IC50	1
Others	5

Activity Type	# Activity
Cell Line	2
Others	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	8.9	%	19674905
NPT2	Others	Unspecified		Activity	=	28.4	%	19674905
NPT2	Others	Unspecified		Activity	=	59	%	19674905
NPT2	Others	Unspecified		Activity	=	84.6	%	19674905
NPT2	Others	Unspecified		IC50	=	306500	nM	19674905
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	19674905
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1	ug/ml	7153777

Showing 1 to 7 of 7 entries

Previous1Next

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 NPC317900 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	300
0.1-0.2	1130
0.2-0.3	2342
0.3-0.4	5340
0.4-0.5	7462
0.5-0.6	3415
0.6-0.7	4892
0.7-0.8	5442
0.8-0.85	536
0.85-0.9	21
0.9-0.95	3
0.95-1	6

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8176	Intermediate Similarity	NPC176869
0.8176	Intermediate Similarity	NPC472584
0.8176	Intermediate Similarity	NPC40086
0.8176	Intermediate Similarity	NPC230619
0.8176	Intermediate Similarity	NPC3779

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 NPC317900 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	861
0.2-0.3	1588
0.3-0.4	2574
0.4-0.5	2049
0.5-0.6	1157
0.6-0.7	469
0.7-0.8	161
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6883	Remote Similarity	NPD1651	Approved
0.6886	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7177	Discontinued
0.6907	Remote Similarity	NPD3057	Approved
0.6907	Remote Similarity	NPD6823	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	4483899
ChEMBL	CHEMBL486599
ZINC

Physicochemical Properties

Molecular Weight:	258.05
ALogP:	-1.6014
MLogP:	2.45
XLogP:	0.702
# Rotatable Bonds:	4
Polar Surface Area:	87.74
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	19

Download Data

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