NPASS Natural Product

Natural Product: NPC471036

Natural Product ID:	NPC471036
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H30O2
Standard InCHIKey:	IFUJUCUWCLVMER-VNXBCOTQSA-N
Standard InCHI:	InChI=1S/C20H30O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14-,15+,16-,19-,20+/m0/s1
Canonical SMILES:	C=C1[C@H]2CC[C@@H]3[C@](C1=O)(C2)[C@@H](O)C[C@H]1[C@@]3(C)CCCC1(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
NPO22879	Croton tonkinensis	Species	Euphorbiaceae	Eukaryota	Whole Plants	Vietnam	2009-AUG	PMID[23347584]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2230	nM	26241103
NPT2	Others	Unspecified		IC50	=	1740	nM	17724156

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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 NPC471036 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	107
0.1-0.2	933
0.2-0.3	3765
0.3-0.4	9654
0.4-0.5	6991
0.5-0.6	4113
0.6-0.7	3405
0.7-0.8	1598
0.8-0.85	226
0.85-0.9	72
0.9-0.95	19
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC309603
0.8182	Intermediate Similarity	NPC472971
0.8182	Intermediate Similarity	NPC86319
0.8182	Intermediate Similarity	NPC472477
0.8182	Intermediate Similarity	NPC472489

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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 NPC471036 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	1670
0.2-0.3	4020
0.3-0.4	2294
0.4-0.5	585
0.5-0.6	182
0.6-0.7	141
0.7-0.8	124
0.8-0.85	16
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6552	Remote Similarity	NPD6616	Approved
0.6562	Remote Similarity	NPD5208	Approved
0.6566	Remote Similarity	NPD6001	Approved
0.6571	Remote Similarity	NPD6008	Approved
0.6581	Remote Similarity	NPD7736	Approved

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Structure

NPC471036 OpenBabel07101719242D 22 25 0 0 1 0 0 0 0 0999 V2000 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 -0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0108 -0.7200 0.0000 C 0 0 1 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 -1.8868 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 0.0187 0.0000 C 0 0 2 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 0.8477 -1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 3 18 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 14 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 6 1 6 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 19 4 1 6 0 0 0 20 11 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71717074
ChEMBL	CHEMBL2337573
ZINC

Physicochemical Properties

Molecular Weight:	302.22
ALogP:	0.9109
MLogP:	3.44
XLogP:	5.078
# Rotatable Bonds:	4
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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