NPASS Natural Product

Natural Product: NPC134385

Natural Product ID:	NPC134385
Common Name:	2-O-Acetyl-5-O-Methylembelin
IUPAC Name:	(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate
Synonyms:
Molecular Formula:	C20H30O5
Standard InCHIKey:	OCXHIYJUCQYANC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3
Canonical SMILES:	CCCCCCCCCCCC1=C(OC(=O)C)C(=O)C=C(C1=O)OC
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
NPO17145	Aegiceras corniculatum	Species	Primulaceae	Eukaryota				PMID[15165134]
NPO17145	Aegiceras corniculatum	Species	Primulaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	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
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	100	ug/ml	15165134
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100	ug/ml	15165134
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	100	ug/ml	15165134
NPT466	Cell Line	U-937	Homo sapiens	IC50	>	100	ug/ml	15165134

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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 NPC134385 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	98
0.1-0.2	1100
0.2-0.3	5375
0.3-0.4	12169
0.4-0.5	6789
0.5-0.6	4257
0.6-0.7	1005
0.7-0.8	74
0.8-0.85	7
0.85-0.9	13
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6629	Remote Similarity	NPC470036
0.6629	Remote Similarity	NPC219874
0.6632	Remote Similarity	NPC179208
0.6667	Remote Similarity	NPC469631
0.6667	Remote Similarity	NPC74410

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 NPC134385 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	1911
0.2-0.3	4185
0.3-0.4	2096
0.4-0.5	547
0.5-0.6	254
0.6-0.7	44
0.7-0.8	1
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
0.5604	Remote Similarity	NPD5329	Approved
0.5604	Remote Similarity	NPD1696	Phase 3
0.561	Remote Similarity	NPD4691	Approved
0.5618	Remote Similarity	NPD4269	Approved
0.5618	Remote Similarity	NPD4270	Approved

Showing 1 to 5 of 123 entries

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Structure

CID134385 OpenBabel06191715492D 25 25 0 0 0 0 0 0 0 0999 V2000 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -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 -0.8660 -1.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 0.8660 0.5000 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 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11348680
ChEMBL	CHEMBL463308
ZINC

Physicochemical Properties

Molecular Weight:	350.21
ALogP:	-3.3992
MLogP:	3.11
XLogP:	5.888
# Rotatable Bonds:	16
Polar Surface Area:	69.67
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	25

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