NPASS Natural Product

Natural Product: NPC473972

Natural Product ID:	NPC473972
Common Name:	Pseudodistomin E
IUPAC Name:	(2R,4S,5R)-5-amino-2-[(6E,8E)-trideca-6,8-dienyl]piperidin-4-ol
Synonyms:	Pseudodistomin E
Molecular Formula:	C18H34N2O
Standard InCHIKey:	ACYWLYLTIGBFNS-YHOZXLMLSA-N
Standard InCHI:	InChI=1S/C18H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)17(19)15-20-16/h5-8,16-18,20-21H,2-4,9-15,19H2,1H3/b6-5+,8-7+/t16-,17-,18+/m1/s1
Canonical SMILES:	CCCC/C=C/C=C/CCCCC[C@H]1NC[C@H]([C@H](C1)O)N
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
NPO28004	Pseudodistoma megalarva	Species	Pseudodistomidae	Eukaryota				PMID[9358640]

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	2.3	ug	20485427
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	1.8	ug	18625771
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	12	ug	22449077
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	4.3	ug	15026054

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 NPC473972 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	41
0.1-0.2	300
0.2-0.3	13520
0.3-0.4	13286
0.4-0.5	3218
0.5-0.6	453
0.6-0.7	53
0.7-0.8	13
0.8-0.85	0
0.85-0.9	1
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC473971
1.0	High Similarity	NPC475363
0.9178	High Similarity	NPC78562
0.9178	High Similarity	NPC473588
0.8533	High Similarity	NPC26932
0.7973	Intermediate Similarity	NPC113224
0.7763	Intermediate Similarity	NPC23721
0.7432	Intermediate Similarity	NPC47333
0.7361	Intermediate Similarity	NPC302569
0.7361	Intermediate Similarity	NPC168308
0.7284	Intermediate Similarity	NPC470993
0.7284	Intermediate Similarity	NPC470992
0.7195	Intermediate Similarity	NPC3094
0.7021	Intermediate Similarity	NPC119225
0.7021	Intermediate Similarity	NPC471635
0.7021	Intermediate Similarity	NPC470382
0.7021	Intermediate Similarity	NPC25033
0.7021	Intermediate Similarity	NPC476261
0.6988	Remote Similarity	NPC51055
0.6988	Remote Similarity	NPC140327
0.6988	Remote Similarity	NPC212008
0.6988	Remote Similarity	NPC62293
0.6977	Remote Similarity	NPC209232
0.6883	Remote Similarity	NPC55068
0.6786	Remote Similarity	NPC34672
0.6782	Remote Similarity	NPC79367
0.6707	Remote Similarity	NPC476694
0.6707	Remote Similarity	NPC476695
0.6707	Remote Similarity	NPC476696
0.6591	Remote Similarity	NPC207657
0.6588	Remote Similarity	NPC217095
0.6588	Remote Similarity	NPC264417
0.6531	Remote Similarity	NPC474164
0.6506	Remote Similarity	NPC306973
0.65	Remote Similarity	NPC118275
0.6471	Remote Similarity	NPC477000
0.6471	Remote Similarity	NPC470994
0.6471	Remote Similarity	NPC477001
0.6463	Remote Similarity	NPC268922
0.6438	Remote Similarity	NPC474322
0.64	Remote Similarity	NPC135799
0.6386	Remote Similarity	NPC291196
0.6386	Remote Similarity	NPC103712
0.6364	Remote Similarity	NPC473695
0.6364	Remote Similarity	NPC473446
0.6341	Remote Similarity	NPC471418
0.631	Remote Similarity	NPC324638
0.6286	Remote Similarity	NPC159367
0.6282	Remote Similarity	NPC329003
0.6282	Remote Similarity	NPC326524
0.6282	Remote Similarity	NPC325550
0.6275	Remote Similarity	NPC176012
0.625	Remote Similarity	NPC477106
0.6222	Remote Similarity	NPC476560
0.6216	Remote Similarity	NPC123814
0.6214	Remote Similarity	NPC55336
0.6207	Remote Similarity	NPC477002
0.6154	Remote Similarity	NPC321030
0.6111	Remote Similarity	NPC96966
0.6111	Remote Similarity	NPC121062
0.6111	Remote Similarity	NPC29222
0.6104	Remote Similarity	NPC8979
0.6098	Remote Similarity	NPC303798
0.6098	Remote Similarity	NPC286851
0.6092	Remote Similarity	NPC288086
0.6058	Remote Similarity	NPC473254
0.6038	Remote Similarity	NPC315426
0.6026	Remote Similarity	NPC204709
0.6	Remote Similarity	NPC474833
0.6	Remote Similarity	NPC311164
0.6	Remote Similarity	NPC272732
0.5982	Remote Similarity	NPC101139
0.598	Remote Similarity	NPC315170
0.5978	Remote Similarity	NPC82799
0.5976	Remote Similarity	NPC75435
0.5976	Remote Similarity	NPC198341
0.5976	Remote Similarity	NPC471892
0.5976	Remote Similarity	NPC471780
0.5976	Remote Similarity	NPC142290
0.5976	Remote Similarity	NPC223386
0.5957	Remote Similarity	NPC477199
0.5949	Remote Similarity	NPC193593
0.5949	Remote Similarity	NPC216415
0.5949	Remote Similarity	NPC476537
0.5949	Remote Similarity	NPC290106
0.5949	Remote Similarity	NPC143809
0.5949	Remote Similarity	NPC76726
0.593	Remote Similarity	NPC97614
0.5921	Remote Similarity	NPC277072
0.5921	Remote Similarity	NPC178263
0.5905	Remote Similarity	NPC476877
0.5893	Remote Similarity	NPC28280
0.5893	Remote Similarity	NPC304646
0.5882	Remote Similarity	NPC474812
0.5862	Remote Similarity	NPC474468
0.5859	Remote Similarity	NPC475603
0.5859	Remote Similarity	NPC61894
0.5849	Remote Similarity	NPC150254
0.5849	Remote Similarity	NPC147000
0.5849	Remote Similarity	NPC304761
0.5849	Remote Similarity	NPC226778
0.5833	Remote Similarity	NPC76976
0.5814	Remote Similarity	NPC473710
0.5814	Remote Similarity	NPC475694
0.5795	Remote Similarity	NPC305223
0.5794	Remote Similarity	NPC477292
0.5794	Remote Similarity	NPC476876
0.5789	Remote Similarity	NPC49494
0.5789	Remote Similarity	NPC188341
0.5789	Remote Similarity	NPC475975
0.5783	Remote Similarity	NPC206660
0.578	Remote Similarity	NPC85001
0.578	Remote Similarity	NPC95920
0.578	Remote Similarity	NPC147835
0.578	Remote Similarity	NPC253645
0.5769	Remote Similarity	NPC242930
0.5766	Remote Similarity	NPC314306
0.5761	Remote Similarity	NPC314762
0.5758	Remote Similarity	NPC84171
0.5758	Remote Similarity	NPC319021
0.575	Remote Similarity	NPC471421
0.575	Remote Similarity	NPC233364
0.5745	Remote Similarity	NPC474312
0.5732	Remote Similarity	NPC69669
0.5732	Remote Similarity	NPC150680
0.5732	Remote Similarity	NPC218150
0.5732	Remote Similarity	NPC306462
0.5732	Remote Similarity	NPC17455
0.5732	Remote Similarity	NPC22774
0.5732	Remote Similarity	NPC2432
0.5728	Remote Similarity	NPC91036
0.5714	Remote Similarity	NPC477525
0.5714	Remote Similarity	NPC316186
0.5696	Remote Similarity	NPC471605
0.5696	Remote Similarity	NPC471443
0.5679	Remote Similarity	NPC319131
0.5673	Remote Similarity	NPC132931
0.5673	Remote Similarity	NPC91604
0.5663	Remote Similarity	NPC471419
0.5663	Remote Similarity	NPC163134
0.566	Remote Similarity	NPC325339
0.566	Remote Similarity	NPC327226
0.566	Remote Similarity	NPC473289
0.566	Remote Similarity	NPC72401
0.566	Remote Similarity	NPC471258
0.5658	Remote Similarity	NPC261571
0.5631	Remote Similarity	NPC476903
0.5618	Remote Similarity	NPC314678
0.5618	Remote Similarity	NPC208657
0.5607	Remote Similarity	NPC241879

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473972 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	169
0.2-0.3	2923
0.3-0.4	4445
0.4-0.5	1389
0.5-0.6	169
0.6-0.7	4
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
0.6883	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD3214	Discontinued
0.631	Remote Similarity	NPD3212	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD3215	Phase 1
0.5982	Remote Similarity	NPD7508	Discontinued
0.5849	Remote Similarity	NPD314	Approved
0.5849	Remote Similarity	NPD315	Approved
0.5849	Remote Similarity	NPD309	Approved
0.5849	Remote Similarity	NPD10	Approved
0.5849	Remote Similarity	NPD310	Approved
0.5849	Remote Similarity	NPD311	Approved
0.5766	Remote Similarity	NPD6429	Approved
0.5766	Remote Similarity	NPD6430	Approved
0.5732	Remote Similarity	NPD9028	Phase 2
0.5732	Remote Similarity	NPD9026	Phase 2
0.5732	Remote Similarity	NPD9029	Phase 3
0.5732	Remote Similarity	NPD9027	Phase 3
0.5732	Remote Similarity	NPD6949	Clinical (unspecified phase)
0.5682	Remote Similarity	NPD5365	Phase 2
0.5652	Remote Similarity	NPD3732	Approved

Structure

NPC473972 OpenBabel07101718292D 21 21 0 0 1 0 0 0 0 0999 V2000 -12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 13 1 1 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 1 0 0 0 18 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10424557
ChEMBL	CHEMBL456861
ZINC

Physicochemical Properties

Molecular Weight:	294.27
ALogP:	-2.2881
MLogP:	3.11
XLogP:	5.107
# Rotatable Bonds:	13
Polar Surface Area:	58.28
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	21

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