NPASS Natural Product

Natural Product: NPC161943

Natural Product ID:	NPC161943
Common Name:	3-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-4-Hydroxybenzoic Acid
IUPAC Name:	3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid
Synonyms:
Molecular Formula:	C17H22O3
Standard InCHIKey:	HKIMBCGCVPYUTJ-NTUHNPAUSA-N
Standard InCHI:	InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+
Canonical SMILES:	C/C(=CCc1cc(ccc1O)C(=O)O)/CCC=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
NPO33179	piper sp.	Species	Piperaceae	Eukaryota				PMID[15568762]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT487	Organism	Cladosporium cladosporioides	Cladosporium cladosporioides	Activity	=	5	ug	20297825
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	Activity	=	5	ug	Open TG-GATES in vivo data: Biochemistry

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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 NPC161943 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	177
0.1-0.2	990
0.2-0.3	2080
0.3-0.4	5241
0.4-0.5	8612
0.5-0.6	3566
0.6-0.7	6878
0.7-0.8	3033
0.8-0.85	237
0.85-0.9	61
0.9-0.95	11
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8168	Intermediate Similarity	NPC70859
0.8168	Intermediate Similarity	NPC283590
0.8174	Intermediate Similarity	NPC34715
0.8175	Intermediate Similarity	NPC473691
0.8182	Intermediate Similarity	NPC194579

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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 NPC161943 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	202
0.1-0.2	882
0.2-0.3	1217
0.3-0.4	2358
0.4-0.5	2463
0.5-0.6	1356
0.6-0.7	534
0.7-0.8	138
0.8-0.85	8
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.685	Remote Similarity	NPD7635	Approved
0.6853	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD6005	Phase 3
0.6853	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD2353	Approved

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Structure

External Identifiers

PubChem CID	5280844
ChEMBL	CHEMBL482787
ZINC

Physicochemical Properties

Molecular Weight:	274.16
ALogP:	2.4095
MLogP:	3
XLogP:	4.362
# Rotatable Bonds:	11
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	20

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