NPASS Natural Product

Natural Product: NPC301226

Natural Product ID:	NPC301226
Common Name:	Taraxa-20(30)-En-3-Beta-Ol
IUPAC Name:	(3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
Synonyms:
Molecular Formula:	C30H50O
Standard InCHIKey:	XWMMEBCFHUKHEX-CWFQSGEHSA-N
Standard InCHI:	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
Canonical SMILES:	C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)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
NPO20111	Anthemis auriculata	Species	Asteraceae	Eukaryota				PMID[16643047]

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Biological Activity

Activity Type	# Activity
MIC	11

Activity Type	# Activity
Organism	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT141	Organism	Agrobacterium tumefaciens	Agrobacterium tumefaciens	MIC	=	29300	nM	8289060
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	29300	nM	Open TG-GATES in vivo data: Hematology
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	117400	nM	19445517
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	117400	nM	20022253
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	117400	nM	17582775
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	117400	nM	10.6019/CHEMBL1201861
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	58700	nM	25419616
NPT3608	Organism	Salmonella enteritidis	Salmonella enterica subsp. enterica serovar Enteritidis	MIC	=	117400	nM	21741249
NPT3729	Organism	Pseudomonas tolaasii	Pseudomonas tolaasii	MIC	=	117400	nM	15332862
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	14700	nM	23957453

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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 NPC301226 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	108
0.1-0.2	1322
0.2-0.3	5430
0.3-0.4	12443
0.4-0.5	4555
0.5-0.6	3887
0.6-0.7	2258
0.7-0.8	697
0.8-0.85	120
0.85-0.9	47
0.9-0.95	20
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7945	Intermediate Similarity	NPC145498
0.7949	Intermediate Similarity	NPC322313
0.7949	Intermediate Similarity	NPC236237
0.7949	Intermediate Similarity	NPC13554
0.7949	Intermediate Similarity	NPC71535

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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 NPC301226 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	2127
0.2-0.3	4272
0.3-0.4	1895
0.4-0.5	381
0.5-0.6	232
0.6-0.7	99
0.7-0.8	10
0.8-0.85	0
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
0.566	Remote Similarity	NPD6012	Approved
0.566	Remote Similarity	NPD6014	Approved
0.566	Remote Similarity	NPD6013	Approved
0.5664	Remote Similarity	NPD8378	Approved
0.5664	Remote Similarity	NPD8033	Approved

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Structure

NPC301226 OpenBabel07101718242D 31 35 0 0 1 0 0 0 0 0999 V2000 -5.0518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6839 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5259 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5259 0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5259 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 1.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 -1.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8420 0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3679 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 20 2 1 6 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 6 0 0 0 22 26 1 0 0 0 0 22 28 1 1 0 0 0 23 28 1 1 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 1 0 0 0 25 27 1 6 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 1 0 0 0 30 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	441686
ChEMBL	CHEMBL497525
ZINC

Physicochemical Properties

Molecular Weight:	426.39
ALogP:	2.5638
MLogP:	4.65
XLogP:	11.796
# Rotatable Bonds:	8
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

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