NPASS Natural Product

Natural Product: NPC150712

Natural Product ID:	NPC150712
Common Name:	Cespitulactam K
IUPAC Name:
Synonyms:	Cespitulactam K
Molecular Formula:	C28H37NO3
Standard InCHIKey:	USYVWERWVKDSSW-KXBDFOAZSA-N
Standard InCHI:	InChI=1S/C28H37NO3/c1-18-5-8-21-9-12-24-26(28(21,3)4)25(17-19(2)16-23(31)15-18)29(27(24)32)14-13-20-6-10-22(30)11-7-20/h6-7,10-11,16,21,23-24,30-31H,1,5,8-9,12-15,17H2,2-4H3/b19-16+/t21-,23+,24+/m1/s1
Canonical SMILES:	C=C1CC[C@@H]2CC[C@H]3C(=C(C/C(=C/[C@H](C1)O)/C)N(C3=O)CCc1ccc(cc1)O)C2(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO2560	Cespitularia taeniata	Species	Xeniidae	Eukaryota		Taiwan		PMID[18052327]

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Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	4.16	ug/ml	25847765
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	4.16	ug/ml	23484668

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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 NPC150712 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	106
0.1-0.2	754
0.2-0.3	1564
0.3-0.4	5109
0.4-0.5	8717
0.5-0.6	11711
0.6-0.7	2733
0.7-0.8	193
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6993	Remote Similarity	NPC475482
0.6993	Remote Similarity	NPC198621
0.6993	Remote Similarity	NPC328504
0.6993	Remote Similarity	NPC477592
0.6993	Remote Similarity	NPC22676

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC150712 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	492
0.2-0.3	809
0.3-0.4	1310
0.4-0.5	2863
0.5-0.6	2480
0.6-0.7	1007
0.7-0.8	84
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6713	Remote Similarity	NPD9615	Approved
0.6713	Remote Similarity	NPD9616	Approved
0.6718	Remote Similarity	NPD2860	Approved
0.6718	Remote Similarity	NPD2859	Approved
0.6725	Remote Similarity	NPD7449	Clinical (unspecified phase)

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Structure

NPC150712 OpenBabel07101718232D 32 35 0 0 1 0 0 0 0 0999 V2000 4.0019 3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 2.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 1.1977 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 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 3.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 3.2082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 20 2 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 21 8 1 6 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 1 0 0 0 24 12 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24762909
ChEMBL	CHEMBL249635
ZINC

Physicochemical Properties

Molecular Weight:	435.28
ALogP:	1.5891
MLogP:	4.1
XLogP:	4.463
# Rotatable Bonds:	8
Polar Surface Area:	60.77
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	32

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