NPASS Natural Product

Natural Product: NPC231774

Natural Product ID:	NPC231774
Common Name:	n.a.
IUPAC Name:
Synonyms:	5-Hydroxylapachol
Molecular Formula:	C15H14O4
Standard InCHIKey:	XOFJIZXNAOYRAW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16,19H,7H2,1-2H3
Canonical SMILES:	CC(=CCC1=C(O)C(=O)c2c(C1=O)c(O)ccc2)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
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
GI50	10

Activity Type	# Activity
Cell Line	10

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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	=	6300	nM	20304655
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	=	6300	nM	22560628
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	=	700	nM	20304655
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	=	700	nM	22560628
NPT165	Cell Line	HeLa	Homo sapiens	GI50	=	420	nM	20304655
NPT165	Cell Line	HeLa	Homo sapiens	GI50	=	420	nM	22560628
NPT1723	Cell Line	HBL-100	Homo sapiens	GI50	=	600	nM	20304655
NPT1723	Cell Line	HBL-100	Homo sapiens	GI50	=	600	nM	22560628
NPT179	Cell Line	A2780	Homo sapiens	GI50	=	570	nM	20304655
NPT396	Cell Line	T47D	Homo sapiens	GI50	=	8100	nM	20304655

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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 NPC231774 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	222
0.1-0.2	1270
0.2-0.3	2302
0.3-0.4	5584
0.4-0.5	7890
0.5-0.6	4529
0.6-0.7	5943
0.7-0.8	2761
0.8-0.85	264
0.85-0.9	100
0.9-0.95	21
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8321	Intermediate Similarity	NPC96024
0.8321	Intermediate Similarity	NPC95537
0.8321	Intermediate Similarity	NPC24869
0.8321	Intermediate Similarity	NPC190457
0.8333	Intermediate Similarity	NPC204045

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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 NPC231774 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	996
0.2-0.3	1350
0.3-0.4	2577
0.4-0.5	2293
0.5-0.6	1175
0.6-0.7	422
0.7-0.8	85
0.8-0.85	3
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.661	Remote Similarity	NPD7700	Phase 2
0.6614	Remote Similarity	NPD2066	Phase 3
0.6624	Remote Similarity	NPD7458	Discontinued
0.6625	Remote Similarity	NPD3817	Phase 2
0.6626	Remote Similarity	NPD1247	Approved

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL1089642
ZINC

Physicochemical Properties

Molecular Weight:	258.09
ALogP:	0.5986
MLogP:	2.67
XLogP:	2.546
# Rotatable Bonds:	6
Polar Surface Area:	74.6
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	19

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