NPASS Natural Product

Natural Product: NPC292299

Natural Product ID:	NPC292299
Common Name:	Desmethylenylnocardamine
IUPAC Name:	1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone
Synonyms:	Desmethylenylnocardamine
Molecular Formula:	C26H46N6O9
Standard InCHIKey:	SXTGVXKFOVZYIK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C26H46N6O9/c33-21-9-12-24(36)30(39)18-6-2-4-16-28-22(34)10-14-26(38)32(41)20-8-5-17-29-23(35)11-13-25(37)31(40)19-7-1-3-15-27-21/h39-41H,1-20H2,(H,27,33)(H,28,34)(H,29,35)
Canonical SMILES:	OC1=NCCCCCN(O)C(=O)CCC(=NCCCCCN(C(=O)CCC(=NCCCCN(C(=O)CC1)O)O)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
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria				StreptomeDB*
NPO31618	Streptomyces ts-2-2	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	3
Potency	11

Activity Type	# Activity
Individual Protein	6
Organism	1
Others	7
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		EC50	=	126.4	ug/ml	15844966
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	118549	nM	PubChem BioAssay data set
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT2625	Protein Complex	Exodeoxyribonuclease V	Escherichia coli (strain K12)	IC50	>	118549	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		18526	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1636	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		3981.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		20596.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23109.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7943.3	nM	PubChem BioAssay data set

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 NPC292299 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	118
0.1-0.2	17530
0.2-0.3	11197
0.3-0.4	1577
0.4-0.5	351
0.5-0.6	100
0.6-0.7	9
0.7-0.8	2
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC34838
0.9818	High Similarity	NPC263207
0.9153	High Similarity	NPC262615
0.871	High Similarity	NPC250953
0.871	High Similarity	NPC306696
0.7903	Intermediate Similarity	NPC105297
0.7656	Intermediate Similarity	NPC128559
0.6329	Remote Similarity	NPC84128
0.6329	Remote Similarity	NPC53858
0.629	Remote Similarity	NPC471131
0.6154	Remote Similarity	NPC31756
0.6076	Remote Similarity	NPC476243
0.6076	Remote Similarity	NPC476156
0.6076	Remote Similarity	NPC476137
0.6076	Remote Similarity	NPC476117
0.6	Remote Similarity	NPC476302
0.5926	Remote Similarity	NPC6902
0.5926	Remote Similarity	NPC184473
0.5897	Remote Similarity	NPC59867
0.5867	Remote Similarity	NPC214532
0.5867	Remote Similarity	NPC196007
0.5867	Remote Similarity	NPC76297
0.5833	Remote Similarity	NPC84182
0.5833	Remote Similarity	NPC128005
0.5802	Remote Similarity	NPC23984
0.5802	Remote Similarity	NPC475542
0.5789	Remote Similarity	NPC33721
0.5783	Remote Similarity	NPC472351
0.5732	Remote Similarity	NPC284456
0.5714	Remote Similarity	NPC256312
0.5714	Remote Similarity	NPC80350
0.5714	Remote Similarity	NPC209156
0.5714	Remote Similarity	NPC266888
0.5714	Remote Similarity	NPC161774
0.5663	Remote Similarity	NPC235078
0.5652	Remote Similarity	NPC321536
0.5647	Remote Similarity	NPC477539
0.5634	Remote Similarity	NPC327252
0.5634	Remote Similarity	NPC243964
0.5632	Remote Similarity	NPC275715
0.56	Remote Similarity	NPC126779

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC292299 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	57
0.1-0.2	3625
0.2-0.3	4297
0.3-0.4	883
0.4-0.5	226
0.5-0.6	64
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9153	High Similarity	NPD6437	Approved
0.9153	High Similarity	NPD6438	Approved
0.6338	Remote Similarity	NPD322	Phase 1
0.6154	Remote Similarity	NPD4815	Discontinued
0.6061	Remote Similarity	NPD9425	Approved
0.6024	Remote Similarity	NPD7760	Phase 2
0.6024	Remote Similarity	NPD7759	Phase 2
0.6	Remote Similarity	NPD7763	Phase 2
0.6	Remote Similarity	NPD7762	Phase 2
0.5909	Remote Similarity	NPD1456	Approved
0.5833	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.5811	Remote Similarity	NPD620	Approved
0.5802	Remote Similarity	NPD612	Discontinued
0.5789	Remote Similarity	NPD8576	Approved
0.5732	Remote Similarity	NPD2683	Discontinued
0.5714	Remote Similarity	NPD574	Approved
0.5714	Remote Similarity	NPD8950	Approved
0.5682	Remote Similarity	NPD4261	Phase 1
0.5634	Remote Similarity	NPD575	Clinical (unspecified phase)
0.56	Remote Similarity	NPD4242	Approved

Structure

CID292299 OpenBabel06191716102D 41 41 0 0 0 0 0 0 0 0999 V2000 -1.9047 -9.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -9.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2862 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -9.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 -7.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -6.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 -6.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -9.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4813 -3.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 -8.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2862 -5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -7.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -8.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -3.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4813 -4.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -8.4421 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 -6.2752 -9.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -5.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 -6.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -8.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -5.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -9.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 27 2 3 0 0 0 21 33 1 0 0 0 0 22 28 2 3 0 0 0 22 34 1 0 0 0 0 23 29 2 3 0 0 0 23 35 1 0 0 0 0 24 30 1 0 0 0 0 24 36 2 0 0 0 0 25 31 1 0 0 0 0 25 37 2 0 0 0 0 26 32 1 0 0 0 0 26 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14671620
ChEMBL	CHEMBL517615
ZINC

Physicochemical Properties

Molecular Weight:	586.33
ALogP:	-6.2283
MLogP:	2.67
XLogP:	-0.247
# Rotatable Bonds:	6
Polar Surface Area:	219.39
# H-Bond Aceptor:	9
# H-Bond Donor:	6
# Rings:	1
# Heavy Atoms:	41

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