NPASS Natural Product

Natural Product: NPC16911

Natural Product ID:	NPC16911
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H32O5
Standard InCHIKey:	NNZOHPKQHVWRAS-NDMNZGNNSA-N
Standard InCHI:	InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17+,19+,20+,21-,22-/m0/s1
Canonical SMILES:	CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)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
NPO22879	Croton tonkinensis	Species	Euphorbiaceae	Eukaryota	Whole Plants	Vietnam	2009-AUG	PMID[23347584]
NPO22879	Croton tonkinensis	Species	Euphorbiaceae	Eukaryota				PMID[14510600]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Cell Line	1
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	150	nM	16872131
NPT2	Others	Unspecified		IC50	=	70	nM	15921411
NPT2	Others	Unspecified		Inhibition	=	20.09	%	19514743
NPT2	Others	Unspecified		Inhibition	=	19	%	11975483

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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 NPC16911 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	155
0.1-0.2	974
0.2-0.3	3180
0.3-0.4	5900
0.4-0.5	9468
0.5-0.6	4012
0.6-0.7	4223
0.7-0.8	2575
0.8-0.85	232
0.85-0.9	114
0.9-0.95	41
0.95-1	15

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Similarity Score	Similarity Level	Natural Product ID
0.8447	Intermediate Similarity	NPC89860
0.8447	Intermediate Similarity	NPC473410
0.8454	Intermediate Similarity	NPC259042
0.8454	Intermediate Similarity	NPC29112
0.8454	Intermediate Similarity	NPC157686

Showing 1 to 5 of 200 entries

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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 NPC16911 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	157
0.1-0.2	1695
0.2-0.3	3671
0.3-0.4	2338
0.4-0.5	751
0.5-0.6	243
0.6-0.7	173
0.7-0.8	130
0.8-0.85	3
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
0.6604	Remote Similarity	NPD6050	Approved
0.6604	Remote Similarity	NPD5693	Phase 1
0.6612	Remote Similarity	NPD8377	Approved
0.6612	Remote Similarity	NPD8294	Approved
0.6635	Remote Similarity	NPD5208	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC16911 OpenBabel07101718242D 27 30 0 0 1 0 0 0 0 0999 V2000 1.4576 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -0.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2472 -0.7201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6236 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0896 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 0.3930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8709 -1.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6236 -1.0801 0.0000 C 0 0 2 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 -4.8709 -1.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 23 2 0 0 0 0 13 27 1 0 0 0 0 14 6 1 1 0 0 0 14 19 1 0 0 0 0 15 21 1 1 0 0 0 15 22 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 1 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 22 1 6 0 0 0 19 26 1 0 0 0 0 20 3 1 1 0 0 0 21 4 1 1 0 0 0 22 18 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10948814
ChEMBL	CHEMBL466571
ZINC

Physicochemical Properties

Molecular Weight:	376.22
ALogP:	-0.6326
MLogP:	3.33
XLogP:	2.601
# Rotatable Bonds:	8
Polar Surface Area:	83.83
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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