NPASS Natural Product

Natural Product: NPC271208

Natural Product ID:	NPC271208
Common Name:	D-Epigalbacin
IUPAC Name:	5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
Synonyms:
Molecular Formula:	C20H20O5
Standard InCHIKey:	QFUXQRHAJWXPGP-YLYZPZNOSA-N
Standard InCHI:	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m0/s1
Canonical SMILES:	C[C@@H]1[C@H](O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
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
NPO19979	Schisandra glaucescens	Species	Schisandraceae	Eukaryota	fruit			PMID[24927000]
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Aerial parts			PMID[24387347]

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Biological Activity

Activity Type	# Activity
IC50	5
Others	13

Activity Type	# Activity
Individual Protein	12
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	Inhibition	=	82	%	16499325
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	Inhibition	=	80	%	25798528
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	IC50	=	2500	nM	10.1021/np50060a047
NPT1427	Individual Protein	c-Jun N-terminal kinase 2	Homo sapiens	IC50	=	2200	nM	12502328
NPT2	Others	Unspecified		Inhibition	=	92.1	%	22545792
NPT2	Others	Unspecified		Inhibition	=	54.9	%	12828466
NPT2	Others	Unspecified		Inhibition	=	18.4	%	23252603
NPT2	Others	Unspecified		Ratio IC50	=	100		PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio IC50	=	100		22801644
NPT2	Others	Unspecified		IC50	=	34900	nM	18500841

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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 NPC271208 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	319
0.1-0.2	1106
0.2-0.3	2384
0.3-0.4	6750
0.4-0.5	6863
0.5-0.6	3531
0.6-0.7	7046
0.7-0.8	2272
0.8-0.85	391
0.85-0.9	151
0.9-0.95	57
0.95-1	19

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Similarity Score	Similarity Level	Natural Product ID
0.8537	High Similarity	NPC165106
0.854	High Similarity	NPC9068
0.8561	High Similarity	NPC470950
0.8561	High Similarity	NPC475875
0.8561	High Similarity	NPC185307

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 NPC271208 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	881
0.2-0.3	1401
0.3-0.4	2772
0.4-0.5	1989
0.5-0.6	1102
0.6-0.7	610
0.7-0.8	107
0.8-0.85	2
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
0.6755	Remote Similarity	NPD6032	Approved
0.6757	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2231	Phase 2
0.6761	Remote Similarity	NPD2232	Approved
0.6761	Remote Similarity	NPD2230	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC271208 OpenBabel07101718292D 25 29 0 0 1 0 0 0 0 0999 V2000 1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2548 1.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 2.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 1.1885 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 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 1 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 2 1 1 0 0 0 12 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 13 1 6 0 0 0 19 25 1 0 0 0 0 20 14 1 1 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12310041
ChEMBL	CHEMBL2151191
ZINC

Physicochemical Properties

Molecular Weight:	340.13
ALogP:	-0.5935
MLogP:	3.11
XLogP:	3.822
# Rotatable Bonds:	4
Polar Surface Area:	46.15
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	25

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