NPASS Natural Product

Natural Product: NPC472952

Natural Product ID:	NPC472952
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H34O4
Standard InCHIKey:	XFQYFHPEWOWCKX-DYAQGPOSSA-N
Standard InCHI:	InChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19+,20-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@]1(CO)[C@@H]1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(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
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	17904843

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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 NPC472952 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	204
0.1-0.2	2108
0.2-0.3	5642
0.3-0.4	11503
0.4-0.5	4497
0.5-0.6	4268
0.6-0.7	2137
0.7-0.8	453
0.8-0.85	61
0.85-0.9	12
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7558	Intermediate Similarity	NPC281004
0.7558	Intermediate Similarity	NPC477614
0.7558	Intermediate Similarity	NPC56777
0.7561	Intermediate Similarity	NPC71541
0.7561	Intermediate Similarity	NPC119922

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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 NPC472952 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	3471
0.2-0.3	3419
0.3-0.4	1320
0.4-0.5	383
0.5-0.6	251
0.6-0.7	48
0.7-0.8	4
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
0.5603	Remote Similarity	NPD5988	Approved
0.5604	Remote Similarity	NPD6683	Phase 2
0.5625	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.5631	Remote Similarity	NPD6648	Approved
0.5636	Remote Similarity	NPD8297	Approved

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Structure

NPC472952 OpenBabel07101718242D 24 27 0 0 1 0 0 0 0 0999 V2000 -6.6369 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 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 -5.2709 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 0.8090 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 17 1 0 0 0 0 2 17 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 13 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 15 10 1 6 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 6 0 0 0 16 24 1 0 0 0 0 18 3 1 6 0 0 0 19 4 1 6 0 0 0 19 23 1 0 0 0 0 20 12 1 1 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594172
ZINC

Physicochemical Properties

Molecular Weight:	338.25
ALogP:	0.1881
MLogP:	3.22
XLogP:	4.108
# Rotatable Bonds:	9
Polar Surface Area:	62.22
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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