NPASS Natural Product

Natural Product: NPC265511

Natural Product ID:	NPC265511
Common Name:	Diplotrin B
IUPAC Name:	2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
Synonyms:	Diplotrin B
Molecular Formula:	C19H18O7
Standard InCHIKey:	CKCKGXKRQSDPEV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H18O7/c1-22-13-7-5-10(9-12(13)20)16-19(25-4)15(21)11-6-8-14(23-2)18(24-3)17(11)26-16/h5-9,20H,1-4H3
Canonical SMILES:	COc1ccc(cc1O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC
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
NPO17263	Mimosa diplotricha	Species	Fabaceae	Eukaryota	whole plant	Taitung County, Taiwan	2009-MAY	PMID[21875046]
NPO17263	Mimosa diplotricha	Species	Fabaceae	Eukaryota	Aerial parts			PMID[21875046]

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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
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	7500	nM	21875046
NPT196	Cell Line	AGS	Homo sapiens	GI50	=	1700	nM	21875046
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	20800	nM	21875046
NPT81	Cell Line	A549	Homo sapiens	GI50	=	2700	nM	21875046

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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 NPC265511 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	314
0.1-0.2	1272
0.2-0.3	2873
0.3-0.4	6741
0.4-0.5	6000
0.5-0.6	2480
0.6-0.7	3425
0.7-0.8	4137
0.8-0.85	1755
0.85-0.9	1177
0.9-0.95	555
0.95-1	160

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Similarity Score	Similarity Level	Natural Product ID
0.9404	High Similarity	NPC63187
0.9404	High Similarity	NPC37684
0.9404	High Similarity	NPC142540
0.9408	High Similarity	NPC472280
0.9408	High Similarity	NPC168247

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 NPC265511 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	340
0.1-0.2	892
0.2-0.3	1675
0.3-0.4	2600
0.4-0.5	1880
0.5-0.6	1075
0.6-0.7	506
0.7-0.8	138
0.8-0.85	29
0.85-0.9	16
0.9-0.95	8
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6981	Remote Similarity	NPD4625	Phase 3
0.6984	Remote Similarity	NPD4361	Phase 2
0.6984	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.699	Remote Similarity	NPD8151	Discontinued
0.6995	Remote Similarity	NPD7696	Phase 3

Showing 1 to 5 of 200 entries

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Structure

CID265511 OpenBabel06191716062D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 -3.0000 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 -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 -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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 0.0000 -2.0000 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 -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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54669843
ChEMBL	CHEMBL1910868
ZINC

Physicochemical Properties

Molecular Weight:	358.11
ALogP:	-1.5112
MLogP:	2.78
XLogP:	2.401
# Rotatable Bonds:	10
Polar Surface Area:	83.45
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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