NPASS Natural Product

Natural Product: NPC100879

Natural Product ID:	NPC100879
Common Name:	(E,E)-Germacr-1(10),4,7(11)-Triene
IUPAC Name:	(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene
Synonyms:
Molecular Formula:	C15H24
Standard InCHIKey:	GXEGJTGWYVZSNR-SJRHNVSNSA-N
Standard InCHI:	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+
Canonical SMILES:	C/C/1=CCC/C(=C/CC(=C(C)C)CC1)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10402	Strophanthus eminii	Species	Apocynaceae	Eukaryota	UNPD*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO10579	Teucrium bidentatum	Species	Lamiaceae	Eukaryota	TCMID*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11107	Stevia alpina	Species	Asteraceae	Eukaryota	UNPD*
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	TM-MC*
NPO12584	Atractylodes chinensis	Species	Asteraceae	Eukaryota	TM-MC*
NPO13346	Lindera strichnifolia	Species	Tineidae	Eukaryota	TM-MC*

Showing 1 to 10 of 70 entries

Previous1 2 3 4 5 6 7Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	6.4	ug/ml	15165160

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC100879 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	216
0.1-0.2	14121
0.2-0.3	11240
0.3-0.4	4128
0.4-0.5	860
0.5-0.6	240
0.6-0.7	47
0.7-0.8	32
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.561	Remote Similarity	NPC40434
0.561	Remote Similarity	NPC34873
0.5625	Remote Similarity	NPC20934
0.5625	Remote Similarity	NPC26960
0.5625	Remote Similarity	NPC32351

Showing 1 to 5 of 137 entries

Previous1 2 3 4 5…28Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC100879 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	241
0.1-0.2	6097
0.2-0.3	2355
0.3-0.4	404
0.4-0.5	49
0.5-0.6	12
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5745	Remote Similarity	NPD8262	Approved
0.6098	Remote Similarity	NPD1153	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5783	Phase 3
0.75	Intermediate Similarity	NPD319	Phase 1

Showing 1 to 4 of 4 entries

Previous1Next

Structure

External Identifiers

PubChem CID	5281519
ChEMBL	CHEMBL448125
ZINC

Physicochemical Properties

Molecular Weight:	204.19
ALogP:	3.953
MLogP:	3.11
XLogP:	5.148
# Rotatable Bonds:	4
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	15

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs