NPASS Natural Product

Natural Product: NPC204693

Natural Product ID:	NPC204693
Common Name:	Pectolinarin
IUPAC Name:	5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Synonyms:	Pectolinarin
Molecular Formula:	C29H34O15
Standard InCHIKey:	DUXQKCCELUKXOE-CBBZIXHGSA-N
Standard InCHI:	InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
Canonical SMILES:	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC
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
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota				TM-MC*
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	aerial parts	Nanning, Guangxi Zhuang Autonomous Region, People�s Republic of China	2012-OCT	PMID[24955889]
NPO20096	Cirsium japonicum	Species	Asteraceae	Eukaryota				TM-MC*
NPO23706	Breea segeta	NA	NA	NA				TM-MC*

Showing 1 to 4 of 4 entries

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	14
Others	3

Activity Type	# Activity
Cell Line	11
Individual Protein	4
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	32900	nM	18818071
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	11.5	%	3379415
NPT1618	Individual Protein	Peroxisome proliferator-activated receptor gamma	Mus musculus	EC50	>	100000	nM	24955889
NPT171	Cell Line	MRC5	Homo sapiens	IC50	>	80300	nM	16125932
NPT2	Others	Unspecified		IC50	=	7170	nM	16125932
NPT2	Others	Unspecified		IC50	=	50800	nM	18818071
NPT2	Others	Unspecified		IC50	>	100000	nM	18818071
NPT2282	Cell Line	C32	Homo sapiens	IC50	=	7200	nM	18818071
NPT2287	Cell Line	COR-L23	Homo sapiens	IC50	=	5030	nM	16125932
NPT2287	Cell Line	COR-L23	Homo sapiens	IC50	=	5000	nM	18818071

Showing 1 to 10 of 18 entries

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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 NPC204693 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	328
0.1-0.2	1281
0.2-0.3	2675
0.3-0.4	6178
0.4-0.5	6358
0.5-0.6	3322
0.6-0.7	3503
0.7-0.8	4291
0.8-0.85	1395
0.85-0.9	1000
0.9-0.95	413
0.95-1	145

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Similarity Score	Similarity Level	Natural Product ID
0.9401	High Similarity	NPC255799
0.9401	High Similarity	NPC89127
0.9401	High Similarity	NPC472384
0.9401	High Similarity	NPC268533
0.9401	High Similarity	NPC472380

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 NPC204693 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	883
0.2-0.3	1850
0.3-0.4	2676
0.4-0.5	1835
0.5-0.6	999
0.6-0.7	410
0.7-0.8	123
0.8-0.85	23
0.85-0.9	7
0.9-0.95	9
0.95-1	4

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6882	Remote Similarity	NPD5124	Phase 1
0.6882	Remote Similarity	NPD5710	Approved
0.6882	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5711	Approved
0.6893	Remote Similarity	NPD7422	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID204693 OpenBabel06191715592D 44 48 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 1 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 40 1 0 0 0 0 11 1 1 6 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 30 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 27 2 0 0 0 0 17 43 1 0 0 0 0 18 10 1 1 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 31 1 1 0 0 0 21 24 1 0 0 0 0 21 32 1 6 0 0 0 22 27 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 6 0 0 0 24 26 1 0 0 0 0 24 35 1 1 0 0 0 25 28 1 0 0 0 0 25 36 1 6 0 0 0 26 29 1 0 0 0 0 26 37 1 6 0 0 0 27 39 1 0 0 0 0 28 40 1 1 0 0 0 28 41 1 0 0 0 0 29 43 1 1 0 0 0 29 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	168849
ChEMBL	CHEMBL445978
ZINC

Physicochemical Properties

Molecular Weight:	622.19
ALogP:	-4.5216
MLogP:	3
XLogP:	-0.3
# Rotatable Bonds:	18
Polar Surface Area:	223.29
# H-Bond Aceptor:	10
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	44

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