NPASS Natural Product

Natural Product: NPC202189

Natural Product ID:	NPC202189
Common Name:	(+)-Delta-Cadinene
IUPAC Name:	(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
Synonyms:	Alpha-Cadinene
Molecular Formula:	C15H24
Standard InCHIKey:	FUCYIEXQVQJBKY-ZFWWWQNUSA-N
Standard InCHI:	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
Canonical SMILES:	CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10219	Juniperus communis	Species	Cupressaceae	Eukaryota	HerDing*
NPO10219	Juniperus communis	Species	Cupressaceae	Eukaryota	TCMID*
NPO10256	Liquidambar orientalis	Species	Altingiaceae	Eukaryota	TCMID*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	UNPD*
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	UNPD*
NPO10608	Exodermis poria	NA	NA	NA	TCMID*
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	UNPD*
NPO10766	Alpiniae officinarum rhizome	NA	NA	NA	TCMSP*
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	UNPD*

Showing 1 to 10 of 215 entries

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Biological Activity

Activity Type	# Activity
MIC	1
Others	6

Activity Type	# Activity
Organism	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	26.3	%	14969531
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	3.13	ug/ml	8158169
NPT314	Organism	Bacillus cereus	Bacillus cereus	GI	=	20.3	%	14969531
NPT563	Organism	Escherichia coli O157:H7	Escherichia coli O157:H7	GI	=	9.5	%	14969531
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	GI	=	15.7	%	14969531
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	GI	=	32.5	%	14969531
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	GI	=	4.3	%	14969531

Showing 1 to 7 of 7 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 NPC202189 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	285
0.1-0.2	3973
0.2-0.3	14589
0.3-0.4	7150
0.4-0.5	3617
0.5-0.6	1056
0.6-0.7	160
0.7-0.8	41
0.8-0.85	13
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6061	Remote Similarity	NPC475728
0.6061	Remote Similarity	NPC92801
0.6061	Remote Similarity	NPC251929
0.6061	Remote Similarity	NPC34834
0.6061	Remote Similarity	NPC35734

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 NPC202189 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	3845
0.2-0.3	3672
0.3-0.4	992
0.4-0.5	294
0.5-0.6	52
0.6-0.7	10
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5634	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD5275	Approved
0.5714	Remote Similarity	NPD7339	Approved
0.5714	Remote Similarity	NPD4190	Phase 3
0.5714	Remote Similarity	NPD6942	Approved

Showing 1 to 5 of 26 entries

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Structure

External Identifiers

PubChem CID	441005
ChEMBL	CHEMBL445759
ZINC

Physicochemical Properties

Molecular Weight:	204.19
ALogP:	2.2115
MLogP:	3.11
XLogP:	5.46
# Rotatable Bonds:	5
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	15

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