NPASS Natural Product

Natural Product: NPC100242

Natural Product ID:	NPC100242
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H30O4
Standard InCHIKey:	AVCUMQCXLPRLSN-CBPXPLCBSA-N
Standard InCHI:	InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1
Canonical SMILES:	CCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1C(=O)C3)C(C)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
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stem bark	Lu Mountain, Jiangxi Province, China	2004-AUG	PMID[20961093]
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stems			PMID[20961093]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	20961093
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	20961093
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	20961093
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	20961093
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	20961093

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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 NPC100242 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	233
0.1-0.2	1099
0.2-0.3	1844
0.3-0.4	3653
0.4-0.5	7138
0.5-0.6	5913
0.6-0.7	6070
0.7-0.8	4682
0.8-0.85	223
0.85-0.9	34
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8056	Intermediate Similarity	NPC239134
0.8056	Intermediate Similarity	NPC72669
0.8056	Intermediate Similarity	NPC474517
0.8058	Intermediate Similarity	NPC176208
0.8058	Intermediate Similarity	NPC121168

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 NPC100242 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	903
0.2-0.3	1337
0.3-0.4	2485
0.4-0.5	2302
0.5-0.6	1271
0.6-0.7	475
0.7-0.8	137
0.8-0.85	2
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
0.673	Remote Similarity	NPD1551	Phase 2
0.673	Remote Similarity	NPD2531	Phase 2
0.673	Remote Similarity	NPD2438	Suspended
0.6731	Remote Similarity	NPD4140	Approved
0.6738	Remote Similarity	NPD6831	Clinical (unspecified phase)

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Structure

CID100242 OpenBabel06191715442D 26 29 0 0 1 0 0 0 0 0999 V2000 3.9425 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -2.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8106 -0.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4685 -1.7465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3421 -1.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9635 1.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.2265 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 5 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 20 22 1 1 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 4 1 1 0 0 0 22 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900596
ChEMBL	CHEMBL1651023
ZINC

Physicochemical Properties

Molecular Weight:	358.21
ALogP:	-0.3198
MLogP:	3.44
XLogP:	3.978
# Rotatable Bonds:	8
Polar Surface Area:	55.76
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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