NPASS Natural Product

Natural Product: NPC315110

Natural Product ID:	NPC315110
Common Name:	Saframycin A
IUPAC Name:
Synonyms:
Molecular Formula:	C29H30N4O8
Standard InCHIKey:	JNEGMBHBUAJRSX-SHUHUVMISA-N
Standard InCHI:	InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
Canonical SMILES:	N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](CNC(=O)C(=O)C)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC
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
NPO13952	Streptomyces lavendulae	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	12
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1085	Cell Line	KETR3	Homo sapiens	IC50	=	9.56	nM	22284268
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	1.06	nM	22284268
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	2.75	nM	22284268
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	2.49	nM	22284268
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	1.83	nM	22284268
NPT2	Others	Unspecified		IC50	=	10.98	nM	22284268
NPT2	Others	Unspecified		IC50	=	2.54	nM	22284268
NPT3558	Cell Line	QG-56		IC50	=	5.5	nM	14640515
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	0.4	nM	14640515
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	2.1	nM	14640515

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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 NPC315110 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	104
0.1-0.2	1029
0.2-0.3	17664
0.3-0.4	10756
0.4-0.5	1250
0.5-0.6	74
0.6-0.7	6
0.7-0.8	6
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	Natural Product ID
0.5645	Remote Similarity	NPC236322
0.5705	Remote Similarity	NPC82129
0.5714	Remote Similarity	NPC139867
0.575	Remote Similarity	NPC475614
0.5966	Remote Similarity	NPC472161

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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 NPC315110 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	98
0.1-0.2	495
0.2-0.3	3996
0.3-0.4	4031
0.4-0.5	515
0.5-0.6	24
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5643	Remote Similarity	NPD2132	Phase 3
0.5714	Remote Similarity	NPD1689	Approved
0.6084	Remote Similarity	NPD2101	Approved
1.0	High Similarity	NPD7196	Clinical (unspecified phase)

Showing 1 to 4 of 4 entries

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Structure

CID315110 OpenBabel06191716132D 41 45 0 0 1 0 0 0 0 0999 V2000 -6.6112 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4379 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 -4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -6.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -3.3395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4792 -2.3850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6532 -3.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3060 -3.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1324 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -1.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9585 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 -3.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 -6.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -5.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -5.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -3.3393 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.3070 -7.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -0.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -1.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -6.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -3.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 32 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 30 3 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 11 23 1 0 0 0 0 11 27 2 0 0 0 0 12 24 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 13 34 2 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 7 1 1 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 33 1 6 0 0 0 19 20 1 0 0 0 0 19 33 1 1 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 21 1 1 0 0 0 22 32 1 0 0 0 0 23 35 2 0 0 0 0 24 36 2 0 0 0 0 25 27 1 0 0 0 0 25 37 2 0 0 0 0 26 28 1 0 0 0 0 26 38 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 31 1 0 0 0 0 29 39 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	100594
ChEMBL	CHEMBL452709
ZINC

Physicochemical Properties

Molecular Weight:	562.21
ALogP:	-1.0184
MLogP:	3.33
XLogP:	-1.99
# Rotatable Bonds:	12
Polar Surface Area:	163.18
# H-Bond Aceptor:	12
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	41

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