NPASS Natural Product

Natural Product: NPC100257

Natural Product ID:	NPC100257
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H28O4
Standard InCHIKey:	UCXBBKCPRLOQQA-HQHFYQKISA-N
Standard InCHI:	InChI=1S/C21H28O4/c1-13-15(22)19-9-6-14-17(2)7-5-8-21(14,25-16(17)23)18(19,3)10-11-20(13,12-19)24-4/h14H,1,5-12H2,2-4H3/t14-,17-,18+,19+,20+,21+/m1/s1
Canonical SMILES:	CO[C@@]12CC[C@]3([C@@](C1)(C(=O)C2=C)CC[C@H]1[C@]23CCC[C@]1(C(=O)O2)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
NPO26247	Parinari capensis	Species	Chrysobalanaceae	Eukaryota				PMID[12127529]

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Biological Activity

Activity Type	# Activity
IC50	11
Others	20

Activity Type	# Activity
Cell Line	22
Organism	6
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	=	2000	nM	25941559
NPT1034	Cell Line	Lu1	Homo sapiens	Inhibition	=	0	%	23354070
NPT1034	Cell Line	Lu1	Homo sapiens	Inhibition	=	0	%	4009601
NPT147	Cell Line	SK-MEL-2	Homo sapiens	Inhibition	=	11.1	%	23354070
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	1200	nM	18838598
NPT147	Cell Line	SK-MEL-2	Homo sapiens	Inhibition	=	15.5	%	10450990
NPT168	Cell Line	P388	Mus musculus	Inhibition	=	0	%	15270579
NPT168	Cell Line	P388	Mus musculus	Inhibition	=	0	%	23354070
NPT168	Cell Line	P388	Mus musculus	IC50	=	300	nM	18838598
NPT1851	Cell Line	Col2	Homo sapiens	IC50	=	3800	nM	25945730

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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 NPC100257 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	164
0.1-0.2	1242
0.2-0.3	3901
0.3-0.4	7634
0.4-0.5	8119
0.5-0.6	4805
0.6-0.7	4216
0.7-0.8	774
0.8-0.85	28
0.85-0.9	3
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC42673
0.7524	Intermediate Similarity	NPC56656
0.7524	Intermediate Similarity	NPC285927
0.7524	Intermediate Similarity	NPC472655
0.7525	Intermediate Similarity	NPC2049

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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 NPC100257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	1953
0.2-0.3	4004
0.3-0.4	1991
0.4-0.5	643
0.5-0.6	176
0.6-0.7	204
0.7-0.8	18
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6087	Remote Similarity	NPD6412	Phase 2
0.6105	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD4758	Discontinued
0.6106	Remote Similarity	NPD4754	Approved

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Structure

NPC100257 OpenBabel07101719152D 25 29 0 0 1 0 0 0 0 0999 V2000 4.1886 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -1.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -0.9528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9285 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -1.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3104 0.1179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9285 -0.2514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4285 1.2874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6814 -0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5163 -1.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 3 18 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 6 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 2 1 6 0 0 0 18 19 1 1 0 0 0 19 9 1 6 0 0 0 20 24 1 6 0 0 0 21 18 1 6 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10315488
ChEMBL	CHEMBL465475
ZINC

Physicochemical Properties

Molecular Weight:	344.20
ALogP:	0.6629
MLogP:	3.33
XLogP:	2.041
# Rotatable Bonds:	4
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	25

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