NPASS Natural Product

Natural Product: NPC101018

Natural Product ID:	NPC101018
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H24O5
Standard InCHIKey:	PBDZWPWWXYHYII-PRNVEUERSA-N
Standard InCHI:	InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1
Canonical SMILES:	O=C1C2=C(O[C@]3([C@@H](C2)[C@@H](CC3)C(O)(C)C)C)[C@@H]2C[C@@]1(O)CO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12447	Plagiochila yokogurensis	Species	Plagiochilaceae	Eukaryota	UNPD*
NPO17605	Adenaria floribunda	Species	Lythraceae	Eukaryota	UNPD*
NPO22440	Arctanthemum arcticum	Species	Asteraceae	Eukaryota	UNPD*
NPO28580	Tetragonia tetragonioides	Species	Aizoaceae	Eukaryota	UNPD*
NPO28860	Saprosma scortechinii	Species	Rubiaceae	Eukaryota	UNPD*
NPO28914	Caragana sinica	Species	Fabaceae	Eukaryota	UNPD*
NPO29077	Marsupella emarginata	Species	Gymnomitriaceae	Eukaryota	UNPD*
NPO29122	Scyphiphora hydrophyllacea	Species	Rubiaceae	Eukaryota	UNPD*
NPO29186	Nardosmia laevigata	NA	NA	NA	UNPD*
NPO29197	Mimosa hostilis	Species	Fabaceae	Eukaryota	UNPD*

Showing 1 to 10 of 16 entries

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Biological Activity

Activity Type	# Activity
MIC	4
Others	4

Activity Type	# Activity
Organism	8

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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	MIC	>	100	ug/ml	26577190
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	52.1	ug/ml	26577190
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	35.9	ug/ml	26577190
NPT20	Organism	Candida albicans	Candida albicans	MIC80	=	15.5	ug/ml	26577190
NPT20	Organism	Candida albicans	Candida albicans	MIC80	=	6.3	ug/ml	26577190
NPT20	Organism	Candida albicans	Candida albicans	Ratio	=	0.2		26577190
NPT20	Organism	Candida albicans	Candida albicans	Ratio	<	0.4		26577190
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	67.7	ug/ml	26577190

Showing 1 to 8 of 8 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 NPC101018 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	171
0.1-0.2	1055
0.2-0.3	3215
0.3-0.4	5274
0.4-0.5	10354
0.5-0.6	6909
0.6-0.7	3394
0.7-0.8	508
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.725	Intermediate Similarity	NPC471145
0.725	Intermediate Similarity	NPC122033
0.725	Intermediate Similarity	NPC98249
0.725	Intermediate Similarity	NPC475305
0.725	Intermediate Similarity	NPC53396

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 NPC101018 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	1789
0.2-0.3	3725
0.3-0.4	2287
0.4-0.5	753
0.5-0.6	244
0.6-0.7	167
0.7-0.8	11
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
0.5913	Remote Similarity	NPD6673	Approved
0.5913	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5913	Remote Similarity	NPD6080	Approved
0.5929	Remote Similarity	NPD3618	Phase 1
0.5935	Remote Similarity	NPD4056	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID101018 OpenBabel06191715442D 22 25 0 0 1 0 0 0 0 0999 V2000 2.8438 -3.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.8128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8678 -1.5031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7356 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8678 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.5010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6034 -1.5032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7356 -2.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -3.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 12 7 1 1 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 3 1 1 0 0 0 16 22 1 0 0 0 0 17 20 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	50905843
ChEMBL	CHEMBL3754295
ZINC

Physicochemical Properties

Molecular Weight:	308.16
ALogP:	-0.7664
MLogP:	2.78
XLogP:	0.792
# Rotatable Bonds:	6
Polar Surface Area:	75.99
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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