NPASS Natural Product

Natural Product: NPC43308

Natural Product ID:	NPC43308
Common Name:	Cyclobuxamidine
IUPAC Name:
Synonyms:
Molecular Formula:	C27H44N2O
Standard InCHIKey:	QRGMKTWJOOKJNO-ZQZWCTIGSA-N
Standard InCHI:	InChI=1S/C27H44N2O/c1-17-20-8-9-23-25(5)12-10-21(18(2)28-6)24(25,4)14-15-27(23)16-26(20,27)13-11-22(17)29(7)19(3)30/h18,20-23,28H,1,8-16H2,2-7H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
Canonical SMILES:	CN[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2=C)N(C(=O)C)C)C)C
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
NPO6372	Buxus longifolia	Species	Buxaceae	Eukaryota				PMID[9358638]

Biological Activity

Activity Type	# Activity
MIC	2
Others	3

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	IZ	=	6	nm	7853008
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	MIC	=	150	ug	24033101
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	6	nm	24033101
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	200	ug	15043446
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	IZ	=	6	nm	18077425

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 NPC43308 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	68
0.1-0.2	2654
0.2-0.3	15129
0.3-0.4	9648
0.4-0.5	3009
0.5-0.6	285
0.6-0.7	71
0.7-0.8	18
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8642	High Similarity	NPC25110
0.8391	Intermediate Similarity	NPC147513
0.8353	Intermediate Similarity	NPC90150
0.8295	Intermediate Similarity	NPC157479
0.8256	Intermediate Similarity	NPC215474
0.8025	Intermediate Similarity	NPC473442
0.8025	Intermediate Similarity	NPC120167
0.7907	Intermediate Similarity	NPC211322
0.7684	Intermediate Similarity	NPC476754
0.764	Intermediate Similarity	NPC472312
0.7561	Intermediate Similarity	NPC271640
0.7528	Intermediate Similarity	NPC152039
0.7528	Intermediate Similarity	NPC118329
0.7528	Intermediate Similarity	NPC329782
0.7416	Intermediate Similarity	NPC12035
0.7407	Intermediate Similarity	NPC469970
0.7396	Intermediate Similarity	NPC476752
0.7396	Intermediate Similarity	NPC476753
0.7327	Intermediate Similarity	NPC58200
0.7284	Intermediate Similarity	NPC53276
0.7143	Intermediate Similarity	NPC474122
0.7126	Intermediate Similarity	NPC476904
0.7093	Intermediate Similarity	NPC21773
0.7048	Intermediate Similarity	NPC244982
0.7048	Intermediate Similarity	NPC476756
0.6989	Remote Similarity	NPC21667
0.6979	Remote Similarity	NPC259252
0.6966	Remote Similarity	NPC7214
0.6947	Remote Similarity	NPC56107
0.6897	Remote Similarity	NPC265789
0.6842	Remote Similarity	NPC182106
0.6842	Remote Similarity	NPC24733
0.6842	Remote Similarity	NPC152684
0.6842	Remote Similarity	NPC311769
0.6842	Remote Similarity	NPC34811
0.6809	Remote Similarity	NPC171639
0.6796	Remote Similarity	NPC135799
0.679	Remote Similarity	NPC21781
0.6774	Remote Similarity	NPC257962
0.6737	Remote Similarity	NPC116881
0.6737	Remote Similarity	NPC57163
0.6705	Remote Similarity	NPC110615
0.6697	Remote Similarity	NPC472313
0.6667	Remote Similarity	NPC476755
0.6667	Remote Similarity	NPC245223
0.6667	Remote Similarity	NPC84171
0.6577	Remote Similarity	NPC124358
0.6577	Remote Similarity	NPC474452
0.6549	Remote Similarity	NPC246904
0.6535	Remote Similarity	NPC93027
0.6531	Remote Similarity	NPC21035
0.6526	Remote Similarity	NPC283277
0.6514	Remote Similarity	NPC159367
0.6486	Remote Similarity	NPC474459
0.6486	Remote Similarity	NPC79238
0.6484	Remote Similarity	NPC125828
0.6481	Remote Similarity	NPC230677
0.6477	Remote Similarity	NPC124384
0.6442	Remote Similarity	NPC167419
0.6442	Remote Similarity	NPC474164
0.6437	Remote Similarity	NPC477460
0.6437	Remote Similarity	NPC76869
0.6429	Remote Similarity	NPC166458
0.6415	Remote Similarity	NPC474001
0.6389	Remote Similarity	NPC470596
0.6381	Remote Similarity	NPC140685
0.6371	Remote Similarity	NPC126458
0.6348	Remote Similarity	NPC473573
0.633	Remote Similarity	NPC195841
0.633	Remote Similarity	NPC233256
0.6327	Remote Similarity	NPC75810
0.6277	Remote Similarity	NPC39308
0.6262	Remote Similarity	NPC118275
0.6239	Remote Similarity	NPC476921
0.6237	Remote Similarity	NPC259989
0.6237	Remote Similarity	NPC174803
0.6216	Remote Similarity	NPC470595
0.6204	Remote Similarity	NPC176012
0.619	Remote Similarity	NPC476903
0.6136	Remote Similarity	NPC189917
0.6136	Remote Similarity	NPC168824
0.6136	Remote Similarity	NPC107704
0.6136	Remote Similarity	NPC96812
0.6136	Remote Similarity	NPC39462
0.6132	Remote Similarity	NPC292819
0.6111	Remote Similarity	NPC476922
0.6106	Remote Similarity	NPC63511
0.6106	Remote Similarity	NPC72753
0.6078	Remote Similarity	NPC323156
0.6071	Remote Similarity	NPC476918
0.6071	Remote Similarity	NPC324944
0.6055	Remote Similarity	NPC152718
0.6053	Remote Similarity	NPC66862
0.6036	Remote Similarity	NPC86906
0.6018	Remote Similarity	NPC175585
0.6	Remote Similarity	NPC241879
0.5968	Remote Similarity	NPC79698
0.5952	Remote Similarity	NPC173815
0.5934	Remote Similarity	NPC138409
0.5934	Remote Similarity	NPC477857
0.5909	Remote Similarity	NPC226509
0.5909	Remote Similarity	NPC470592
0.5893	Remote Similarity	NPC476926
0.5893	Remote Similarity	NPC55462
0.5889	Remote Similarity	NPC476135
0.5872	Remote Similarity	NPC128698
0.5872	Remote Similarity	NPC239768
0.587	Remote Similarity	NPC214770
0.587	Remote Similarity	NPC477856
0.5862	Remote Similarity	NPC469968
0.5862	Remote Similarity	NPC80834
0.5862	Remote Similarity	NPC477459
0.5862	Remote Similarity	NPC477461
0.5856	Remote Similarity	NPC98765
0.5833	Remote Similarity	NPC184033
0.5833	Remote Similarity	NPC473537
0.5833	Remote Similarity	NPC318036
0.5818	Remote Similarity	NPC474582
0.5806	Remote Similarity	NPC237286
0.5804	Remote Similarity	NPC469958
0.5798	Remote Similarity	NPC477121
0.5795	Remote Similarity	NPC472544
0.5794	Remote Similarity	NPC174117
0.5794	Remote Similarity	NPC311164
0.5794	Remote Similarity	NPC272732
0.5789	Remote Similarity	NPC476920
0.5789	Remote Similarity	NPC476919
0.578	Remote Similarity	NPC252564
0.578	Remote Similarity	NPC91604
0.578	Remote Similarity	NPC475249
0.5778	Remote Similarity	NPC43300
0.5769	Remote Similarity	NPC249312
0.5766	Remote Similarity	NPC471083
0.5766	Remote Similarity	NPC50815
0.5752	Remote Similarity	NPC474695
0.5752	Remote Similarity	NPC36497
0.5752	Remote Similarity	NPC476328
0.5739	Remote Similarity	NPC85001
0.5739	Remote Similarity	NPC147835
0.5739	Remote Similarity	NPC95920
0.5739	Remote Similarity	NPC253645
0.5729	Remote Similarity	NPC476308
0.5727	Remote Similarity	NPC477964
0.5727	Remote Similarity	NPC201712
0.5727	Remote Similarity	NPC275686
0.5702	Remote Similarity	NPC25340
0.5702	Remote Similarity	NPC35037
0.5692	Remote Similarity	NPC473962
0.5688	Remote Similarity	NPC140300
0.5682	Remote Similarity	NPC219621
0.5676	Remote Similarity	NPC475518
0.5676	Remote Similarity	NPC34193
0.567	Remote Similarity	NPC308050
0.5663	Remote Similarity	NPC127944
0.5652	Remote Similarity	NPC476276
0.5641	Remote Similarity	NPC143173
0.5638	Remote Similarity	NPC476329
0.5625	Remote Similarity	NPC247060
0.562	Remote Similarity	NPC474006
0.5619	Remote Similarity	NPC135005
0.5618	Remote Similarity	NPC477740
0.5604	Remote Similarity	NPC474456
0.5603	Remote Similarity	NPC473994

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	90
0.1-0.2	588
0.2-0.3	4165
0.3-0.4	3474
0.4-0.5	766
0.5-0.6	75
0.6-0.7	3
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
0.6923	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5365	Phase 2
0.6337	Remote Similarity	NPD6934	Discontinued
0.5979	Remote Similarity	NPD3155	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD7336	Phase 2
0.5862	Remote Similarity	NPD7337	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD7335	Phase 2
0.5833	Remote Similarity	NPD7920	Phase 3
0.5833	Remote Similarity	NPD7919	Phase 3
0.5784	Remote Similarity	NPD8308	Discontinued
0.578	Remote Similarity	NPD8088	Phase 1
0.5752	Remote Similarity	NPD7333	Discontinued
0.5701	Remote Similarity	NPD5769	Clinical (unspecified phase)

Structure

NPC43308 OpenBabel07101718312D 30 34 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -3.2709 0.5000 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 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.0000 1.0000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 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 0.8660 -0.5000 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 -3.9703 2.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 3 19 1 0 0 0 0 4 24 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 2 1 1 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 2 0 0 0 0 20 26 1 6 0 0 0 21 24 1 6 0 0 0 22 29 1 6 0 0 0 23 25 1 1 0 0 0 23 27 1 0 0 0 0 24 25 1 6 0 0 0 25 5 1 1 0 0 0 26 27 1 1 0 0 0 27 15 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10319511
ChEMBL	CHEMBL464008
ZINC

Physicochemical Properties

Molecular Weight:	412.35
ALogP:	0.0432
MLogP:	4.1
XLogP:	7.025
# Rotatable Bonds:	10
Polar Surface Area:	32.34
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
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