NPASS Natural Product

Natural Product: NPC3293

Natural Product ID:	NPC3293
Common Name:	Trans-4',5-Dihydroxy-3-Methoxystilbene-5-O-[Alpha-L-Rhamnopyranosyl-(1->6)]-Beta-D-Glucopyranoside
IUPAC Name:	(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C27H34O12
Standard InCHIKey:	XKRQDCRMDCIEEB-MQKVEOCDSA-N
Standard InCHI:	InChI=1S/C27H34O12/c1-13-20(29)22(31)24(33)26(37-13)36-12-19-21(30)23(32)25(34)27(39-19)38-18-10-15(9-17(11-18)35-2)4-3-14-5-7-16(28)8-6-14/h3-11,13,19-34H,12H2,1-2H3/b4-3+/t13-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Canonical SMILES:	COc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
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
NPO10628	Boswellia papyrifera	Species	Burseraceae	Eukaryota				PMID[15730241]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	589000	nM	PubChem BioAssay data set
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	=	129000	nM	PubChem BioAssay data set

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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 NPC3293 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	265
0.1-0.2	1158
0.2-0.3	2801
0.3-0.4	7056
0.4-0.5	5836
0.5-0.6	3524
0.6-0.7	5041
0.7-0.8	4061
0.8-0.85	881
0.85-0.9	194
0.9-0.95	55
0.95-1	17

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Similarity Score	Similarity Level	Natural Product ID
0.8593	High Similarity	NPC190629
0.8593	High Similarity	NPC270849
0.8593	High Similarity	NPC26653
0.8601	High Similarity	NPC22150
0.8601	High Similarity	NPC38041

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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 NPC3293 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	866
0.2-0.3	1653
0.3-0.4	2799
0.4-0.5	1831
0.5-0.6	1044
0.6-0.7	590
0.7-0.8	113
0.8-0.85	15
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
0.6738	Remote Similarity	NPD7585	Approved
0.6743	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD8053	Approved
0.6743	Remote Similarity	NPD8054	Approved
0.6752	Remote Similarity	NPD1878	Clinical (unspecified phase)

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Structure

NPC3293 OpenBabel07101718272D 39 42 0 0 1 0 0 0 0 0999 V2000 3.4641 -4.0000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 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 -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 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 2 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 -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 -9.5263 -1.5000 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 35 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 36 1 0 0 0 0 13 1 1 6 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 16 28 1 0 0 0 0 17 35 1 0 0 0 0 18 38 1 0 0 0 0 19 12 1 1 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 1 0 0 0 21 23 1 0 0 0 0 21 30 1 6 0 0 0 22 24 1 0 0 0 0 22 31 1 6 0 0 0 23 25 1 0 0 0 0 23 32 1 1 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 25 27 1 0 0 0 0 25 34 1 6 0 0 0 26 36 1 1 0 0 0 26 37 1 0 0 0 0 27 38 1 1 0 0 0 27 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11168830
ChEMBL	CHEMBL477753
ZINC

Physicochemical Properties

Molecular Weight:	550.21
ALogP:	-3.4984
MLogP:	3.11
XLogP:	2.013
# Rotatable Bonds:	17
Polar Surface Area:	187.76
# H-Bond Aceptor:	9
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	39

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