NPASS Natural Product

Natural Product: NPC476874

Natural Product ID:	NPC476874
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C47H66N8O10
Standard InCHIKey:	IYDPPFXSKSVCFU-OKQHFOSFSA-N
Standard InCHI:	InChI=1S/C47H66N8O10/c1-3-4-5-6-7-8-9-10-14-21-40(58)51-35(22-23-39(48)57)43(60)55-42-30(2)65-47(64)37(26-31-17-12-11-13-18-31)53-45(62)38(29-56)54-44(61)36(52-41(59)24-25-49-46(42)63)27-32-28-50-34-20-16-15-19-33(32)34/h11-13,15-20,28,30,35-38,42,50,56H,3-10,14,21-27,29H2,1-2H3,(H2,48,57)(H,49,63)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)/t30-,35+,36-,37-,38+,42+/m1/s1
Canonical SMILES:	CCCCCCCCCCCC(=N[C@H](C(=N[C@@H]1C(=NCCC(=N[C@H](Cc2c[nH]c3c2cccc3)C(=N[C@H](C(=N[C@@H](C(=O)O[C@@H]1C)Cc1ccccc1)O)CO)O)O)O)O)CCC(=N)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
NPO33627	Colispora cavincola	Species		Eukaryota				PMID[25636062]

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Biological Activity

Activity Type	# Activity
IC50	1
MIC	2
Others	1

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	2	ug/ml	25636062
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	4	ug/ml	25636062
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	IC50	=	6.2	nM	25636062
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	FC	=	5.3		25636062

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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 NPC476874 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	192
0.1-0.2	1022
0.2-0.3	4678
0.3-0.4	17771
0.4-0.5	3787
0.5-0.6	1580
0.6-0.7	1291
0.7-0.8	498
0.8-0.85	51
0.85-0.9	17
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7634	Intermediate Similarity	NPC102423
0.7635	Intermediate Similarity	NPC474116
0.7636	Intermediate Similarity	NPC28945
0.7638	Intermediate Similarity	NPC294693
0.7639	Intermediate Similarity	NPC56109

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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 NPC476874 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	438
0.2-0.3	684
0.3-0.4	1627
0.4-0.5	2658
0.5-0.6	2360
0.6-0.7	1010
0.7-0.8	209
0.8-0.85	18
0.85-0.9	13
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7073	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD802	Phase 2
0.7077	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD3280	Approved
0.7079	Intermediate Similarity	NPD3486	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577069
ZINC

Physicochemical Properties

Molecular Weight:	902.49
ALogP:	-5.1281
MLogP:	4.65
XLogP:	8.887
# Rotatable Bonds:	31
Polar Surface Area:	301.94
# H-Bond Aceptor:	18
# H-Bond Donor:	10
# Rings:	4
# Heavy Atoms:	65

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