NPASS Natural Product

Natural Product: NPC153734

Natural Product ID:	NPC153734
Common Name:	Ormosinine
IUPAC Name:
Synonyms:	Ormosinine
Molecular Formula:	C39H64N6
Standard InCHIKey:	GSGJGIIUCGELRJ-FVVHOVEZSA-N
Standard InCHI:	InChI=1S/C39H64N6/c1-3-17-43-24-39-21-26(31(43)11-1)20-25-8-7-19-45(36(25)39)37-28(14-15-34(39)42-37)30-10-5-13-33(41-30)38-22-29(27-9-6-16-40-35(27)38)32-12-2-4-18-44(32)23-38/h25-37,40-42H,1-24H2/t25-,26+,27-,28?,29-,30+,31+,32+,33+,34-,35+,36+,37-,38?,39+/m0/s1
Canonical SMILES:	C1CCN2[C@H](C1)[C@@H]1C[C@H]3[C@@H]4[C@@](C2)(C1)[C@@H]1CCC([C@@H](N1)N4CCC3)[C@H]1CCC[C@@H](N1)C12CN3CCCC[C@@H]3[C@@H](C1)[C@H]1[C@H]2NCCC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO14233	Ormosia dasycarpa	Species	Limoniidae	Eukaryota	TCMID*
NPO14869	Ormosia panamensis	Species	Limoniidae	Eukaryota	TCMID*
NPO16644	Ormosia jamaicensis	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 NPC153734 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	720
0.1-0.2	17199
0.2-0.3	11551
0.3-0.4	1181
0.4-0.5	188
0.5-0.6	41
0.6-0.7	8
0.7-0.8	0
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	NPC17770
0.6506	Remote Similarity	NPC469970
0.6471	Remote Similarity	NPC271640
0.6386	Remote Similarity	NPC53276
0.6234	Remote Similarity	NPC243635
0.6234	Remote Similarity	NPC228980
0.6234	Remote Similarity	NPC151004
0.6196	Remote Similarity	NPC39308
0.6064	Remote Similarity	NPC12035
0.5978	Remote Similarity	NPC25110
0.5904	Remote Similarity	NPC21781
0.5769	Remote Similarity	NPC201713
0.567	Remote Similarity	NPC118329
0.567	Remote Similarity	NPC152039

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153734 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	2873
0.2-0.3	5246
0.3-0.4	692
0.4-0.5	55
0.5-0.6	18
0.6-0.7	6
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
0.6282	Remote Similarity	NPD3727	Discontinued
0.6234	Remote Similarity	NPD1821	Approved
0.6234	Remote Similarity	NPD1822	Approved
0.6234	Remote Similarity	NPD1823	Approved
0.6026	Remote Similarity	NPD3721	Approved
0.6026	Remote Similarity	NPD3722	Approved
0.5679	Remote Similarity	NPD3712	Phase 3
0.5679	Remote Similarity	NPD3711	Phase 3

Structure

CID153734 OpenBabel06191715522D 45 55 0 0 1 0 0 0 0 0999 V2000 3.9922 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -3.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -2.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4391 1.1907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3838 -1.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4485 1.2111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9125 -1.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1879 0.9212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4396 1.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3850 -2.2051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0459 -0.1539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6881 1.9853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9216 -0.6991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4901 0.8600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.7946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1646 -0.9392 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3764 2.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2498 0.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 0.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 1.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 2.3823 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8834 -1.9306 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 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 34 1 0 0 0 0 16 40 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 38 1 0 0 0 0 23 38 1 0 0 0 0 23 44 1 0 0 0 0 24 39 1 0 0 0 0 24 43 1 0 0 0 0 25 8 1 6 0 0 0 25 36 1 0 0 0 0 26 20 1 6 0 0 0 26 31 1 0 0 0 0 27 9 1 6 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 28 37 1 0 0 0 0 29 22 1 1 0 0 0 29 32 1 0 0 0 0 30 10 1 6 0 0 0 30 41 1 0 0 0 0 31 43 1 6 0 0 0 32 44 1 6 0 0 0 33 13 1 1 0 0 0 33 38 1 0 0 0 0 33 41 1 0 0 0 0 34 39 1 1 0 0 0 34 42 1 0 0 0 0 35 38 1 1 0 0 0 35 40 1 0 0 0 0 36 39 1 1 0 0 0 36 45 1 0 0 0 0 37 42 1 0 0 0 0 37 45 1 1 0 0 0 39 21 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44592809
ChEMBL	CHEMBL504471
ZINC

Physicochemical Properties

Molecular Weight:	616.52
ALogP:	-5.6271
MLogP:	5.09
XLogP:	4.746
# Rotatable Bonds:	2
Polar Surface Area:	45.81
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	11
# Heavy Atoms:	45

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Structure MOL file
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