NPASS Natural Product

Natural Product: NPC82899

Natural Product ID:	NPC82899
Common Name:	Bis(8-Methylnonyl) Benzene-1,2-Dicarboxylate
IUPAC Name:	bis(8-methylnonyl) benzene-1,2-dicarboxylate
Synonyms:
Molecular Formula:	C28H46O4
Standard InCHIKey:	ZVFDTKUVRCTHQE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
Canonical SMILES:	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)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
NPO29551	Mori fructus	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	8

Activity Type	# Activity
Individual Protein	2
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	9770	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	1737.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	2187.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21872.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	769.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43641.2	nM	PubChem BioAssay data set

Showing 1 to 8 of 8 entries

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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 NPC82899 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	170
0.1-0.2	888
0.2-0.3	1559
0.3-0.4	4452
0.4-0.5	8362
0.5-0.6	9470
0.6-0.7	5167
0.7-0.8	734
0.8-0.85	43
0.85-0.9	27
0.9-0.95	6
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.76	Intermediate Similarity	NPC470163
0.76	Intermediate Similarity	NPC470162
0.7603	Intermediate Similarity	NPC293424
0.7611	Intermediate Similarity	NPC85977
0.7615	Intermediate Similarity	NPC136608

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 NPC82899 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	826
0.2-0.3	1081
0.3-0.4	2470
0.4-0.5	2674
0.5-0.6	1362
0.6-0.7	494
0.7-0.8	78
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6589	Remote Similarity	NPD4102	Approved
0.6591	Remote Similarity	NPD4359	Approved
0.6594	Remote Similarity	NPD1933	Approved
0.6594	Remote Similarity	NPD447	Suspended
0.6596	Remote Similarity	NPD1471	Phase 3

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Structure

CID82899 OpenBabel06191715422D 32 32 0 0 0 0 0 0 0 0999 V2000 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.8660 2.5000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 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 3.4641 -2.0000 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 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -0.0000 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 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	33599
ChEMBL	CHEMBL3183266
ZINC

Physicochemical Properties

Molecular Weight:	446.34
ALogP:	-1.382
MLogP:	4.1
XLogP:	11.74
# Rotatable Bonds:	24
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	32

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