NPASS Natural Product

Natural Product: NPC472946

Natural Product ID:	NPC472946
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H38O4
Standard InCHIKey:	YYLNWEORJBWPMV-CJFIKAFJSA-N
Standard InCHI:	InChI=1S/C21H38O4/c1-18(2)7-5-8-20(4)15(18)6-9-19(3)11-14(10-16(19)20)21(25,13-23)17(24)12-22/h14-17,22-25H,5-13H2,1-4H3/t14-,15+,16+,17?,19+,20+,21?/m1/s1
Canonical SMILES:	OCC(C([C@@H]1C[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(CO)O)O
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
NPO33325	silphium laciniatum	Species	Asteraceae	Eukaryota				PMID[26287548]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	10000	nM	19075050

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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 NPC472946 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	172
0.1-0.2	2293
0.2-0.3	10201
0.3-0.4	8139
0.4-0.5	3916
0.5-0.6	4158
0.6-0.7	1540
0.7-0.8	383
0.8-0.85	66
0.85-0.9	19
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7391	Intermediate Similarity	NPC80463
0.7397	Intermediate Similarity	NPC232112
0.7397	Intermediate Similarity	NPC474140
0.7397	Intermediate Similarity	NPC253805
0.7397	Intermediate Similarity	NPC310766

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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 NPC472946 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	3623
0.2-0.3	3607
0.3-0.4	1033
0.4-0.5	337
0.5-0.6	228
0.6-0.7	79
0.7-0.8	24
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5619	Remote Similarity	NPD8133	Approved
0.5625	Remote Similarity	NPD2687	Approved
0.5625	Remote Similarity	NPD5173	Approved
0.5625	Remote Similarity	NPD2254	Approved
0.5625	Remote Similarity	NPD2686	Approved

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Structure

NPC472946 OpenBabel07101719252D 25 27 0 0 1 0 0 0 0 0999 V2000 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -2.4135 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 -0.8660 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 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 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 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4049 -1.0000 0.0000 C 0 0 3 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 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 3.4049 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9049 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 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 15 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 1 0 0 0 15 18 1 0 0 0 0 15 20 1 1 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 19 3 1 1 0 0 0 20 4 1 1 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594166
ZINC

Physicochemical Properties

Molecular Weight:	354.28
ALogP:	-0.7242
MLogP:	3.33
XLogP:	5.272
# Rotatable Bonds:	12
Polar Surface Area:	80.92
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	25

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