NPASS Natural Product

Natural Product: NPC472790

Natural Product ID:	NPC472790
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C39H70N6O14S
Standard InCHIKey:	DTQMTQUIIAFFTF-XFKJAIHHSA-N
Standard InCHI:	InChI=1S/C39H70N6O14S/c1-49-37(47)8-4-5-33-31-45(44-43-33)10-12-51-14-16-53-18-20-55-22-24-57-26-28-59-30-29-58-27-25-56-23-21-54-19-17-52-15-13-50-11-9-40-36(46)7-3-2-6-35-38-34(32-60-35)41-39(48)42-38/h31,34-35,38H,2-30,32H2,1H3,(H,40,46)(H2,41,42,48)/t34-,35-,38-/m0/s1
Canonical SMILES:	COC(=O)CCCc1nnn(c1)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria				PMID[25934225]

Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	>	200	ug/ml	20073490
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	MIC	>	200	ug/ml	17261619

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 NPC472790 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	114
0.1-0.2	3376
0.2-0.3	21816
0.3-0.4	3764
0.4-0.5	1702
0.5-0.6	107
0.6-0.7	10
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6562	Remote Similarity	NPC313504
0.6236	Remote Similarity	NPC60537
0.6176	Remote Similarity	NPC210947
0.6149	Remote Similarity	NPC327477
0.614	Remote Similarity	NPC286696
0.6116	Remote Similarity	NPC472789
0.6082	Remote Similarity	NPC470139
0.6047	Remote Similarity	NPC185903
0.6036	Remote Similarity	NPC126634
0.6	Remote Similarity	NPC470140
0.5965	Remote Similarity	NPC237812
0.5965	Remote Similarity	NPC18223
0.5952	Remote Similarity	NPC25465
0.5952	Remote Similarity	NPC235501
0.5819	Remote Similarity	NPC174020

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC472790 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	549
0.2-0.3	2831
0.3-0.4	3851
0.4-0.5	1719
0.5-0.6	92
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6889	Remote Similarity	NPD3108	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD1451	Approved
0.6298	Remote Similarity	NPD5768	Phase 2
0.6236	Remote Similarity	NPD2180	Approved
0.6221	Remote Similarity	NPD568	Approved
0.6221	Remote Similarity	NPD567	Approved
0.6221	Remote Similarity	NPD566	Approved
0.614	Remote Similarity	NPD875	Clinical (unspecified phase)
0.612	Remote Similarity	NPD3130	Discontinued
0.6095	Remote Similarity	NPD576	Discontinued
0.6064	Remote Similarity	NPD3105	Discontinued
0.6034	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD2604	Approved
0.5989	Remote Similarity	NPD3697	Discontinued
0.5965	Remote Similarity	NPD9133	Approved
0.5912	Remote Similarity	NPD1731	Clinical (unspecified phase)
0.5905	Remote Similarity	NPD8261	Discontinued
0.5872	Remote Similarity	NPD9628	Approved
0.5819	Remote Similarity	NPD9627	Approved
0.5747	Remote Similarity	NPD8075	Discontinued
0.5714	Remote Similarity	NPD7842	Phase 2
0.5706	Remote Similarity	NPD9183	Clinical (unspecified phase)
0.5621	Remote Similarity	NPD300	Approved

Structure

NPC472790 OpenBabel07101718252D 60 62 0 0 1 0 0 0 0 0999 V2000 3.0256 -5.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4062 -0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.5971 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.3197 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.6836 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8565 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.9430 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2204 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4114 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6888 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7753 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0527 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2437 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5211 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4399 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6076 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3534 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8850 -0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0760 0.1339 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 -33.0798 -2.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.6676 -1.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -32.1287 -0.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -28.5791 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.0798 -0.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -34.6186 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.6655 -1.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -34.6186 -1.0541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -33.6676 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.3881 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -3.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -35.4276 0.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -4.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.1339 -1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 0.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4978 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 1.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9663 -0.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 0.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3302 -0.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6309 0.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7986 -0.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1625 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.1287 -1.8631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 33 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 45 1 0 0 0 0 32 60 1 0 0 0 0 33 43 1 0 0 0 0 34 32 1 6 0 0 0 34 38 1 0 0 0 0 34 41 1 0 0 0 0 35 6 1 6 0 0 0 35 38 1 0 0 0 0 35 60 1 0 0 0 0 36 40 2 3 0 0 0 36 46 1 0 0 0 0 37 47 2 0 0 0 0 37 49 1 0 0 0 0 38 42 1 6 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 39 48 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3585845
ZINC

Physicochemical Properties

Molecular Weight:	878.47
ALogP:	-2.1296
MLogP:	3.44
XLogP:	-0.311
# Rotatable Bonds:	46
Polar Surface Area:	251.82
# H-Bond Aceptor:	20
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	60

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs