NPASS Natural Product

Natural Product: NPC171968

Natural Product ID:	NPC171968
Common Name:	9-Hydroxy-2,2-Dimethyl-3,4-Dihydrobenzo[G]Chromene-5,10-Dione
IUPAC Name:	9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Synonyms:	9-hydroxy-alpha-lapachone
Molecular Formula:	C15H14O4
Standard InCHIKey:	MYROJYNCTNKRCD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
Canonical SMILES:	O=C1C2=C(OC(CC2)(C)C)C(=O)c2c1cccc2O
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
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota				TCM_Taiwan*
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
GI50	4

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	=	14000	nM	22560628
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	=	19000	nM	22560628
NPT165	Cell Line	HeLa	Homo sapiens	GI50	=	1800	nM	22560628
NPT1723	Cell Line	HBL-100	Homo sapiens	GI50	=	3400	nM	22560628

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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 NPC171968 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	239
0.1-0.2	1268
0.2-0.3	2287
0.3-0.4	5553
0.4-0.5	7775
0.5-0.6	4692
0.6-0.7	5424
0.7-0.8	3393
0.8-0.85	201
0.85-0.9	49
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8116	Intermediate Similarity	NPC477412
0.8121	Intermediate Similarity	NPC205918
0.8121	Intermediate Similarity	NPC91809
0.8125	Intermediate Similarity	NPC308572
0.8125	Intermediate Similarity	NPC257644

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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 NPC171968 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	972
0.2-0.3	1358
0.3-0.4	2639
0.4-0.5	2200
0.5-0.6	1223
0.6-0.7	419
0.7-0.8	68
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD6273	Approved
0.6667	Remote Similarity	NPD1281	Approved
0.6667	Remote Similarity	NPD4628	Phase 3
0.6667	Remote Similarity	NPD1019	Discontinued
0.6685	Remote Similarity	NPD8319	Approved

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Structure

External Identifiers

PubChem CID	5320006
ChEMBL	CHEMBL2036874
ZINC

Physicochemical Properties

Molecular Weight:	258.09
ALogP:	-0.4045
MLogP:	2.67
XLogP:	1.851
# Rotatable Bonds:	3
Polar Surface Area:	63.6
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	19

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