NPASS Natural Product

Natural Product: NPC321822

Natural Product ID:	NPC321822
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H28O3
Standard InCHIKey:	QVGFDWPRYXYPGU-NMLBUPMWSA-N
Standard InCHI:	InChI=1S/C20H28O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17-18,21-22H,4-8,11H2,1-3H3/t17-,18+,19+,20-/m0/s1
Canonical SMILES:	O[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1CC3)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 NPC321822 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	225
0.1-0.2	1119
0.2-0.3	1926
0.3-0.4	4783
0.4-0.5	7523
0.5-0.6	5850
0.6-0.7	7637
0.7-0.8	1705
0.8-0.85	87
0.85-0.9	25
0.9-0.95	5
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.782	Intermediate Similarity	NPC476653
0.782	Intermediate Similarity	NPC105031
0.7823	Intermediate Similarity	NPC224870
0.7826	Intermediate Similarity	NPC213122
0.7826	Intermediate Similarity	NPC473107

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 NPC321822 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	911
0.2-0.3	1304
0.3-0.4	2709
0.4-0.5	2160
0.5-0.6	1254
0.6-0.7	481
0.7-0.8	100
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
0.6605	Remote Similarity	NPD5709	Phase 3
0.6609	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD4198	Discontinued
0.6621	Remote Similarity	NPD7095	Approved
0.6621	Remote Similarity	NPD5952	Clinical (unspecified phase)

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Structure

CID321822 OpenBabel06191716162D 23 26 0 0 1 0 0 0 0 0999 V2000 4.5300 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 -1.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -2.2826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8354 -0.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4828 -1.7999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3526 -1.3179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0236 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -0.2334 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 12 1 0 0 0 0 2 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 1 0 0 0 17 20 1 0 0 0 0 18 20 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 3 1 1 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	53326128
ChEMBL	CHEMBL1651067
ZINC

Physicochemical Properties

Molecular Weight:	316.20
ALogP:	-0.4317
MLogP:	3.33
XLogP:	4.742
# Rotatable Bonds:	6
Polar Surface Area:	49.69
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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