NPASS Natural Product

Natural Product: NPC293387

Natural Product ID:	NPC293387
Common Name:	Aduncumene
IUPAC Name:	methyl 2-methoxy-5-(3-methylbut-2-enoyl)benzoate
Synonyms:	aduncumene
Molecular Formula:	C14H16O4
Standard InCHIKey:	PHPCTTJFNKISSP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H16O4/c1-9(2)7-12(15)10-5-6-13(17-3)11(8-10)14(16)18-4/h5-8H,1-4H3
Canonical SMILES:	COC(=O)c1cc(ccc1OC)C(=O)C=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	22409377
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	Activity	=	5	ug	20146479

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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 NPC293387 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	235
0.1-0.2	1247
0.2-0.3	2852
0.3-0.4	6244
0.4-0.5	6918
0.5-0.6	3369
0.6-0.7	5702
0.7-0.8	3820
0.8-0.85	450
0.85-0.9	52
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8201	Intermediate Similarity	NPC262635
0.8201	Intermediate Similarity	NPC23257
0.8201	Intermediate Similarity	NPC165172
0.8201	Intermediate Similarity	NPC283429
0.8201	Intermediate Similarity	NPC295384

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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 NPC293387 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	991
0.2-0.3	1449
0.3-0.4	2456
0.4-0.5	2100
0.5-0.6	1289
0.6-0.7	462
0.7-0.8	139
0.8-0.85	21
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6846	Remote Similarity	NPD6002	Phase 3
0.6846	Remote Similarity	NPD6004	Phase 3
0.6849	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4618	Approved
0.6849	Remote Similarity	NPD4622	Approved

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Structure

External Identifiers

PubChem CID	11448018
ChEMBL	CHEMBL502404
ZINC

Physicochemical Properties

Molecular Weight:	248.10
ALogP:	1.1451
MLogP:	2.56
XLogP:	2.841
# Rotatable Bonds:	9
Polar Surface Area:	52.6
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	18

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