NPASS Natural Product

Natural Product: NPC473588

Natural Product ID:	NPC473588
Common Name:	Pseudodistomin F
IUPAC Name:	(2S,4R,5S)-5-amino-2-[(1E,3E,8E,10E)-pentadeca-1,3,8,10-tetraenyl]piperidin-4-ol
Synonyms:	Pseudodistomin F
Molecular Formula:	C20H34N2O
Standard InCHIKey:	OFSZNJWXVVKUPZ-QVYNGYPTSA-N
Standard InCHI:	InChI=1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)19(21)17-22-18/h5-8,12-15,18-20,22-23H,2-4,9-11,16-17,21H2,1H3/b6-5+,8-7+,13-12+,15-14+/t18-,19+,20-/m1/s1
Canonical SMILES:	CCCC/C=C/C=C/CCC/C=C/C=C/[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	=	20	ug	26291474
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	3.1	ug	12088423
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	3.3	ug	18760509
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	9	ug	18778942

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 NPC473588 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	40
0.1-0.2	962
0.2-0.3	18129
0.3-0.4	9748
0.4-0.5	1710
0.5-0.6	260
0.6-0.7	31
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC78562
0.9178	High Similarity	NPC475363
0.9178	High Similarity	NPC473972
0.9178	High Similarity	NPC473971
0.875	High Similarity	NPC26932
0.7945	Intermediate Similarity	NPC23721
0.7436	Intermediate Similarity	NPC470993
0.7436	Intermediate Similarity	NPC470992
0.72	Intermediate Similarity	NPC113224
0.6892	Remote Similarity	NPC47333
0.68	Remote Similarity	NPC55068
0.6596	Remote Similarity	NPC25033
0.6596	Remote Similarity	NPC119225
0.6596	Remote Similarity	NPC476261
0.6596	Remote Similarity	NPC471635
0.6596	Remote Similarity	NPC470382
0.6585	Remote Similarity	NPC470994
0.6579	Remote Similarity	NPC477106
0.6575	Remote Similarity	NPC302569
0.6575	Remote Similarity	NPC168308
0.6512	Remote Similarity	NPC209232
0.6506	Remote Similarity	NPC3094
0.6506	Remote Similarity	NPC51055
0.6506	Remote Similarity	NPC212008
0.6506	Remote Similarity	NPC140327
0.6506	Remote Similarity	NPC62293
0.6322	Remote Similarity	NPC476560
0.631	Remote Similarity	NPC34672
0.6279	Remote Similarity	NPC473695
0.6279	Remote Similarity	NPC473446
0.622	Remote Similarity	NPC324638
0.6139	Remote Similarity	NPC55336
0.6136	Remote Similarity	NPC207657
0.6136	Remote Similarity	NPC79367
0.6133	Remote Similarity	NPC204709
0.6044	Remote Similarity	NPC475975
0.6024	Remote Similarity	NPC476694
0.6024	Remote Similarity	NPC476696
0.6024	Remote Similarity	NPC476695
0.6	Remote Similarity	NPC135799
0.5962	Remote Similarity	NPC315426
0.596	Remote Similarity	NPC474164
0.5941	Remote Similarity	NPC118275
0.593	Remote Similarity	NPC217095
0.593	Remote Similarity	NPC264417
0.5922	Remote Similarity	NPC477000
0.5922	Remote Similarity	NPC477001
0.5905	Remote Similarity	NPC159367
0.5897	Remote Similarity	NPC470738
0.5897	Remote Similarity	NPC42477
0.5875	Remote Similarity	NPC206660
0.5867	Remote Similarity	NPC242930
0.5844	Remote Similarity	NPC143809
0.5844	Remote Similarity	NPC290106
0.5844	Remote Similarity	NPC193593
0.5844	Remote Similarity	NPC76726
0.5843	Remote Similarity	NPC157173
0.5833	Remote Similarity	NPC97614
0.5833	Remote Similarity	NPC306973
0.5802	Remote Similarity	NPC477525
0.5783	Remote Similarity	NPC268922
0.575	Remote Similarity	NPC471023
0.5743	Remote Similarity	NPC315170
0.5732	Remote Similarity	NPC315141
0.5732	Remote Similarity	NPC129995
0.5728	Remote Similarity	NPC471258
0.5728	Remote Similarity	NPC176012
0.5714	Remote Similarity	NPC291196
0.5714	Remote Similarity	NPC103712
0.5698	Remote Similarity	NPC314678
0.5676	Remote Similarity	NPC474322
0.5673	Remote Similarity	NPC473254
0.5663	Remote Similarity	NPC471418
0.5641	Remote Similarity	NPC321030
0.5625	Remote Similarity	NPC306462
0.5625	Remote Similarity	NPC150680
0.5625	Remote Similarity	NPC2432
0.5625	Remote Similarity	NPC22774
0.5625	Remote Similarity	NPC69669
0.5625	Remote Similarity	NPC218150
0.5625	Remote Similarity	NPC101139
0.561	Remote Similarity	NPC286851
0.561	Remote Similarity	NPC303798
0.56	Remote Similarity	NPC469739

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473588 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	197
0.2-0.3	3700
0.3-0.4	4128
0.4-0.5	995
0.5-0.6	77
0.6-0.7	2
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
0.68	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.622	Remote Similarity	NPD3212	Clinical (unspecified phase)
0.5857	Remote Similarity	NPD399	Approved
0.5857	Remote Similarity	NPD400	Approved
0.5857	Remote Similarity	NPD398	Approved
0.5765	Remote Similarity	NPD5365	Phase 2
0.5625	Remote Similarity	NPD9026	Phase 2
0.5625	Remote Similarity	NPD9029	Phase 3
0.5625	Remote Similarity	NPD9027	Phase 3
0.5625	Remote Similarity	NPD9028	Phase 2
0.5616	Remote Similarity	NPD3214	Discontinued

Structure

NPC473588 OpenBabel07101718312D 23 23 0 0 1 0 0 0 0 0999 V2000 -13.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -0.5000 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 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 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 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 15 1 1 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 20 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10710717
ChEMBL	CHEMBL446568
ZINC

Physicochemical Properties

Molecular Weight:	318.27
ALogP:	-0.2329
MLogP:	3.33
XLogP:	5.551
# Rotatable Bonds:	13
Polar Surface Area:	58.28
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	23

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