NPASS Natural Product

Natural Product: NPC17770

Natural Product ID:	NPC17770
Common Name:	Panamine
IUPAC Name:
Synonyms:	Panamine
Molecular Formula:	C20H33N3
Standard InCHIKey:	MRLGBUWOAFGOBH-HKFDWYQHSA-N
Standard InCHI:	InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1
Canonical SMILES:	C1CC[C@H]2N(C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3N([C@H]3N[C@H]1CCC3)CCC2
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
NPO16582	Ormosia spp.	Species	Limoniidae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	>	200	ug/ml	1710653

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 NPC17770 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	596
0.1-0.2	18003
0.2-0.3	11287
0.3-0.4	799
0.4-0.5	159
0.5-0.6	35
0.6-0.7	6
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8831	High Similarity	NPC153734
0.7059	Intermediate Similarity	NPC228980
0.7059	Intermediate Similarity	NPC151004
0.7059	Intermediate Similarity	NPC243635
0.6667	Remote Similarity	NPC39308
0.6203	Remote Similarity	NPC469970
0.6173	Remote Similarity	NPC271640
0.6076	Remote Similarity	NPC53276
0.6044	Remote Similarity	NPC57163
0.6044	Remote Similarity	NPC116881
0.5778	Remote Similarity	NPC12035
0.5714	Remote Similarity	NPC68043
0.5714	Remote Similarity	NPC206241
0.5714	Remote Similarity	NPC180401
0.5714	Remote Similarity	NPC271803
0.5714	Remote Similarity	NPC48448
0.5714	Remote Similarity	NPC266383
0.5714	Remote Similarity	NPC290231
0.5682	Remote Similarity	NPC25110

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC17770 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	2877
0.2-0.3	5166
0.3-0.4	792
0.4-0.5	68
0.5-0.6	13
0.6-0.7	4
0.7-0.8	3
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
0.7059	Intermediate Similarity	NPD1821	Approved
0.7059	Intermediate Similarity	NPD1823	Approved
0.7059	Intermediate Similarity	NPD1822	Approved
0.6857	Remote Similarity	NPD3727	Discontinued
0.6571	Remote Similarity	NPD3721	Approved
0.6571	Remote Similarity	NPD3722	Approved
0.625	Remote Similarity	NPD4839	Approved
0.5753	Remote Similarity	NPD5793	Discontinued
0.5733	Remote Similarity	NPD3712	Phase 3
0.5733	Remote Similarity	NPD3711	Phase 3
0.5634	Remote Similarity	NPD874	Approved
0.5634	Remote Similarity	NPD872	Approved

Structure

CID17770 OpenBabel06191715342D 23 28 0 0 1 0 0 0 0 0999 V2000 4.1428 -1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -2.1549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4921 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1141 -1.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8669 0.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6223 0.3603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3493 -0.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4901 0.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2449 0.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -1.0747 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 5 1 6 0 0 0 14 19 1 0 0 0 0 15 11 1 1 0 0 0 15 16 1 0 0 0 0 16 22 1 6 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 19 20 1 1 0 0 0 19 23 1 0 0 0 0 20 12 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44592810
ChEMBL	CHEMBL497938
ZINC

Physicochemical Properties

Molecular Weight:	315.27
ALogP:	-2.737
MLogP:	3.33
XLogP:	2.803
# Rotatable Bonds:	0
Polar Surface Area:	18.51
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	23

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