NPASS Natural Product

Natural Product: NPC234956

Natural Product ID:	NPC234956
Common Name:	Phenothrin
IUPAC Name:	(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Synonyms:	Full Marks; Phenothrin; S-2539F; Sumithrin
Molecular Formula:	C23H26O3
Standard InCHIKey:	SBNFWQZLDJGRLK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
Canonical SMILES:	CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)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
NPO30949	Eugenia caryopyhllata	Species	Myrtaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
AC50	3
Others	2
Potency	16

Activity Type	# Activity
Individual Protein	6
Organism	2
Others	12
Protein-Protein Interaction	1

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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	26603.2	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	11985.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	544.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	7.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	9439.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	33488.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	14958.9	nM	PubChem BioAssay data set

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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 NPC234956 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	191
0.1-0.2	1081
0.2-0.3	2107
0.3-0.4	5565
0.4-0.5	8014
0.5-0.6	3528
0.6-0.7	9032
0.7-0.8	1348
0.8-0.85	22
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7519	Intermediate Similarity	NPC206028
0.752	Intermediate Similarity	NPC163398
0.752	Intermediate Similarity	NPC19290
0.752	Intermediate Similarity	NPC33900
0.752	Intermediate Similarity	NPC312105

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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 NPC234956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	923
0.2-0.3	1142
0.3-0.4	2378
0.4-0.5	2254
0.5-0.6	1319
0.6-0.7	771
0.7-0.8	153
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6899	Remote Similarity	NPD4198	Discontinued
0.6901	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD4474	Approved
0.6906	Remote Similarity	NPD4475	Approved

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Structure

CID234956 OpenBabel06191716032D 26 28 0 0 1 0 0 0 0 0999 V2000 0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8660 -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 -1.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	4767
ChEMBL	CHEMBL1322884
ZINC

Physicochemical Properties

Molecular Weight:	350.19
ALogP:	1.9612
MLogP:	3.66
XLogP:	7.228
# Rotatable Bonds:	11
Polar Surface Area:	35.53
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	26

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