NPASS Natural Product

Natural Product: NPC123965

Natural Product ID:	NPC123965
Common Name:	Squalene
IUPAC Name:	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synonyms:
Molecular Formula:	C30H50
Standard InCHIKey:	YYGNTYWPHWGJRM-AAJYLUCBSA-N
Standard InCHI:	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Canonical SMILES:	C/C(=CCC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/CC/C=C(/CCC=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	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO10393	Ophidiaster ophidianus	Species	Ophidiasteridae	Eukaryota	UNPD*
NPO10406	Plectranthus cylindraceus	Species	Lamiaceae	Eukaryota	UNPD*
NPO10737	Asteriscus aquaticus	Species	Asteraceae	Eukaryota	UNPD*
NPO10770	Ptilota pectinata	Species	Ceramiaceae	Eukaryota	UNPD*
NPO10900	Cinnamomum subavenium	Species	Lauraceae	Eukaryota	UNPD*
NPO10936	Andira retusa	Species	Fabaceae	Eukaryota	UNPD*
NPO10991	Maackia tashiroi	Species	Fabaceae	Eukaryota	UNPD*
NPO11050	Cladonia amaurocraea	Species	Cladoniaceae	Eukaryota	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	6
MIC	3
Others	1
Potency	5

Activity Type	# Activity
Cell Line	3
Individual Protein	1
Organism	5
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	30000	nM	19203247
NPT2	Others	Unspecified		Potency		7497.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3349.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8485.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10682.2	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	IC50	>	50000	nM	20704331
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	50000	nM	20704331
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	20704331
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	GI	=	99	%	18710283

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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 NPC123965 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	208
0.1-0.2	15046
0.2-0.3	10444
0.3-0.4	4030
0.4-0.5	862
0.5-0.6	208
0.6-0.7	64
0.7-0.8	12
0.8-0.85	7
0.85-0.9	6
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.561	Remote Similarity	NPC329762
0.561	Remote Similarity	NPC27444
0.561	Remote Similarity	NPC103236
0.561	Remote Similarity	NPC111474
0.561	Remote Similarity	NPC101147

Showing 1 to 5 of 143 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 NPC123965 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	6376
0.2-0.3	2147
0.3-0.4	343
0.4-0.5	41
0.5-0.6	18
0.6-0.7	4
0.7-0.8	1
0.8-0.85	0
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
0.5652	Remote Similarity	NPD4220	Pre-registration
0.5682	Remote Similarity	NPD39	Approved
0.5745	Remote Similarity	NPD6927	Phase 3
0.5814	Remote Similarity	NPD9674	Approved
0.5814	Remote Similarity	NPD9675	Approved

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Structure

CID123965 OpenBabel06191715482D 30 29 0 0 0 0 0 0 0 0999 V2000 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 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 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	638072
ChEMBL	CHEMBL458402
ZINC

Physicochemical Properties

Molecular Weight:	410.39
ALogP:	8.5524
MLogP:	4.76
XLogP:	11.482
# Rotatable Bonds:	23
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	30

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