NPASS Natural Product

Natural Product: NPC82919

Natural Product ID:	NPC82919
Common Name:	Haliclonacyclamine F
IUPAC Name:
Synonyms:	Haliclonacyclamine F
Molecular Formula:	C32H54N2
Standard InCHIKey:	XKZBXMNTTBNTDQ-UYXCOTLJSA-N
Standard InCHI:	InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h1-2,9-10,13-14,29-32H,3-8,11-12,15-28H2/b2-1-,13-9-,14-10-/t29-,30+,31+,32+/m1/s1
Canonical SMILES:	C1CCCC[C@H]2CN3CC/C=CC/C=CCCCCC[C@H]4CN(CC/C=CC1)CC[C@@H]4[C@@H](C2)C3
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
NPO6365	Pachychalina alcaloidifera	Species	Niphatidae	Eukaryota		Brazil		PMID[17346073]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	Activity	=	8.6	ug/ml	Open TG-GATES in vivo data: Hematology
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	2.2	ug/ml	Open TG-GATES in vivo data: Hematology
NPT399	Cell Line	SF-295	Homo sapiens	Activity	=	4.5	ug/ml	17253840

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 NPC82919 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	139
0.1-0.2	3049
0.2-0.3	17795
0.3-0.4	8669
0.4-0.5	1043
0.5-0.6	158
0.6-0.7	30
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9818	High Similarity	NPC231129
0.8689	High Similarity	NPC476559
0.7656	Intermediate Similarity	NPC472544
0.7639	Intermediate Similarity	NPC473695
0.7639	Intermediate Similarity	NPC473446
0.7143	Intermediate Similarity	NPC472543
0.6974	Remote Similarity	NPC476560
0.68	Remote Similarity	NPC308050
0.6623	Remote Similarity	NPC127430
0.6623	Remote Similarity	NPC120699
0.6622	Remote Similarity	NPC476904
0.6575	Remote Similarity	NPC265789
0.6575	Remote Similarity	NPC21773
0.6447	Remote Similarity	NPC7214
0.6447	Remote Similarity	NPC259989
0.6447	Remote Similarity	NPC174803
0.6329	Remote Similarity	NPC12035
0.6316	Remote Similarity	NPC125828
0.6296	Remote Similarity	NPC171639
0.625	Remote Similarity	NPC474122
0.622	Remote Similarity	NPC135639
0.622	Remote Similarity	NPC61321
0.622	Remote Similarity	NPC78058
0.622	Remote Similarity	NPC234822
0.622	Remote Similarity	NPC207048
0.622	Remote Similarity	NPC143344
0.6094	Remote Similarity	NPC243635
0.6094	Remote Similarity	NPC151004
0.6094	Remote Similarity	NPC228980
0.6056	Remote Similarity	NPC206660
0.6049	Remote Similarity	NPC118329
0.6049	Remote Similarity	NPC152039
0.6032	Remote Similarity	NPC201713
0.6029	Remote Similarity	NPC472830
0.6	Remote Similarity	NPC211322
0.6	Remote Similarity	NPC219621
0.5976	Remote Similarity	NPC215474
0.5897	Remote Similarity	NPC63284
0.5889	Remote Similarity	NPC119225
0.5889	Remote Similarity	NPC471635
0.5889	Remote Similarity	NPC25033
0.5889	Remote Similarity	NPC476261
0.5889	Remote Similarity	NPC470382
0.5857	Remote Similarity	NPC311809
0.5857	Remote Similarity	NPC317778
0.5854	Remote Similarity	NPC329782
0.5833	Remote Similarity	NPC57163
0.5833	Remote Similarity	NPC116881
0.5833	Remote Similarity	NPC471867
0.5833	Remote Similarity	NPC473959
0.5823	Remote Similarity	NPC320667
0.5823	Remote Similarity	NPC214125
0.5802	Remote Similarity	NPC268580
0.5789	Remote Similarity	NPC473254
0.5783	Remote Similarity	NPC472312
0.573	Remote Similarity	NPC145707
0.5714	Remote Similarity	NPC124851
0.5714	Remote Similarity	NPC472827
0.5698	Remote Similarity	NPC157479
0.5694	Remote Similarity	NPC145715
0.5676	Remote Similarity	NPC37792
0.5667	Remote Similarity	NPC177470
0.5652	Remote Similarity	NPC173815
0.5652	Remote Similarity	NPC470370
0.5652	Remote Similarity	NPC470369
0.5634	Remote Similarity	NPC42477
0.5625	Remote Similarity	NPC17518
0.5625	Remote Similarity	NPC17810
0.5625	Remote Similarity	NPC106990
0.5625	Remote Similarity	NPC22765

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC82919 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	788
0.2-0.3	4923
0.3-0.4	2634
0.4-0.5	571
0.5-0.6	90
0.6-0.7	7
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
0.6667	Remote Similarity	NPD3727	Discontinued
0.6406	Remote Similarity	NPD3711	Phase 3
0.6406	Remote Similarity	NPD3712	Phase 3
0.6351	Remote Similarity	NPD5365	Phase 2
0.6094	Remote Similarity	NPD1822	Approved
0.6094	Remote Similarity	NPD1821	Approved
0.6094	Remote Similarity	NPD1823	Approved
0.5938	Remote Similarity	NPD5793	Discontinued
0.5854	Remote Similarity	NPD4027	Approved
0.5854	Remote Similarity	NPD4026	Approved
0.5846	Remote Similarity	NPD3721	Approved
0.5846	Remote Similarity	NPD3722	Approved
0.5783	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD4170	Approved
0.5783	Remote Similarity	NPD4169	Approved
0.5781	Remote Similarity	NPD4834	Discontinued
0.5698	Remote Similarity	NPD4409	Approved
0.5698	Remote Similarity	NPD4406	Approved
0.5698	Remote Similarity	NPD4636	Approved
0.5663	Remote Similarity	NPD3035	Approved
0.5625	Remote Similarity	NPD8262	Approved

Structure

NPC82919 OpenBabel07101718312D 34 37 0 0 1 0 0 0 0 0999 V2000 0.2211 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 2.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 2.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.8146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7872 0.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1924 0.6047 0.0000 C 0 0 1 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 -1.5745 -0.9090 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0130 0.8274 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 33 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 19 1 1 0 0 0 30 20 1 6 0 0 0 30 32 1 0 0 0 0 31 25 1 1 0 0 0 31 32 1 0 0 0 0 32 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	16215158
ChEMBL	CHEMBL222823
ZINC

Physicochemical Properties

Molecular Weight:	466.43
ALogP:	-1.4578
MLogP:	4.76
XLogP:	9.475
# Rotatable Bonds:	0
Polar Surface Area:	6.48
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	34

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