NPASS Natural Product

Natural Product: NPC477250

Natural Product ID:	NPC477250
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H42O5
Standard InCHIKey:	AOVUCKZOJAFJDY-PGMTWUBQSA-N
Standard InCHI:	InChI=1S/C32H42O5/c1-22(13-11-14-23(2)30(34)24(3)18-19-27-15-7-6-8-16-27)12-9-10-17-28(33)20-21-29-32(36)25(4)31(35)26(5)37-29/h6-17,21,23-24,26,28,30,33-35H,18-20H2,1-5H3/b12-9+,14-11+,17-10-,22-13+,29-21+
Canonical SMILES:	C/C(=CC=CC(C(C(CCc1ccccc1)C)O)C)/C=C/C=CC(C/C=C1/OC(C)C(=C(C1=O)C)O)O
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
NPO33535	Hyalangium minutum	Species	Archangiaceae	Bacteria				PMID[24848583]

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Biological Activity

Activity Type	# Activity
MIC	12

Activity Type	# Activity
Organism	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1177	Organism	Mycobacterium phlei	Mycobacterium phlei	MIC	<=	67	ug/ml	24848583
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<=	67	ug/ml	24848583
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	<=	67	ug/ml	24848583
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<=	67	ug/ml	24848583
NPT20	Organism	Candida albicans	Candida albicans	MIC	<=	67	ug/ml	24848583
NPT2631	Organism	Chromobacterium violaceum	Chromobacterium violaceum	MIC	<=	67	ug/ml	24848583
NPT3481	Organism	Mucor hiemalis	Mucor hiemalis	MIC	<=	67	ug/ml	24848583
NPT3628	Organism	Rhodotorula glutinis	Rhodotorula glutinis	MIC	<=	67	ug/ml	24848583
NPT5748	Organism	Nocardia canis	Nocardia canis	MIC	<=	67	ug/ml	24848583
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	<=	67	ug/ml	24848583

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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 NPC477250 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	145
0.1-0.2	654
0.2-0.3	1384
0.3-0.4	3871
0.4-0.5	7884
0.5-0.6	10934
0.6-0.7	5710
0.7-0.8	286
0.8-0.85	19
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.713	Intermediate Similarity	NPC60373
0.713	Intermediate Similarity	NPC154905
0.7131	Intermediate Similarity	NPC470764
0.7132	Intermediate Similarity	NPC475933
0.7132	Intermediate Similarity	NPC275576

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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 NPC477250 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	663
0.2-0.3	1137
0.3-0.4	2670
0.4-0.5	2582
0.5-0.6	1579
0.6-0.7	364
0.7-0.8	15
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
0.621	Remote Similarity	NPD968	Approved
0.6212	Remote Similarity	NPD5691	Approved
0.6222	Remote Similarity	NPD3685	Discontinued
0.6224	Remote Similarity	NPD7033	Discontinued
0.6224	Remote Similarity	NPD2799	Discontinued

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3289438
ZINC

Physicochemical Properties

Molecular Weight:	506.30
ALogP:	2.0917
MLogP:	4.43
XLogP:	8.336
# Rotatable Bonds:	20
Polar Surface Area:	86.99
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	37

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