NPASS Natural Product

Natural Product: NPC139699

Natural Product ID:	NPC139699
Common Name:	(Z)-N-4-Methoxycoumaroyltyramine 4-O-Beta-D-Glucopyranosyl-(1->2)-[Beta-D-Glucopyranosyl-(1->3)]-Alpha-L-Rhamnopyranoside
IUPAC Name:	(Z)-N-[2-[4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyphenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide
Synonyms:
Molecular Formula:	C36H49NO17
Standard InCHIKey:	YRGVFOFEUQMGQT-RVCDFQGCSA-N
Standard InCHI:	InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/b12-7-/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1
Canonical SMILES:	COc1ccc(cc1)/C=CC(=NCCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)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
NPO1371	Teucrium viscidum	Species	Lamiaceae	Eukaryota				PMID[24484201]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	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		FC	=	1.6		17420206
NPT65	Cell Line	HepG2	Homo sapiens	FC	=	1.7		Open TG-GATES in vivo data: Hematology

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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 NPC139699 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	137
0.1-0.2	985
0.2-0.3	2864
0.3-0.4	7764
0.4-0.5	5419
0.5-0.6	6850
0.6-0.7	5713
0.7-0.8	1104
0.8-0.85	43
0.85-0.9	1
0.9-0.95	2
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7643	Intermediate Similarity	NPC43508
0.7643	Intermediate Similarity	NPC476382
0.7643	Intermediate Similarity	NPC475096
0.7643	Intermediate Similarity	NPC38041
0.7643	Intermediate Similarity	NPC18979

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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 NPC139699 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	619
0.2-0.3	927
0.3-0.4	2454
0.4-0.5	2560
0.5-0.6	1640
0.6-0.7	760
0.7-0.8	66
0.8-0.85	0
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
0.6686	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2030	Discontinued
0.6687	Remote Similarity	NPD2157	Approved
0.6688	Remote Similarity	NPD3166	Approved
0.6688	Remote Similarity	NPD3167	Approved

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Structure

NPC139699 OpenBabel07101718322D 54 58 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 -3.4641 1.0000 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 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 -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 -6.0622 2.5000 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 -5.1962 -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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 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 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 1 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 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 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 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 -6.9282 1.0000 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 6.0622 -0.5000 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 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 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 -0.8660 1.5000 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 -0.8660 2.5000 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 48 1 0 0 0 0 3 8 1 0 0 0 0 3 18 2 0 0 0 0 4 9 2 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 19 2 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 1 1 6 0 0 0 17 25 1 0 0 0 0 17 49 1 0 0 0 0 20 48 1 0 0 0 0 21 50 1 0 0 0 0 22 15 1 1 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 16 1 6 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 37 2 3 0 0 0 24 40 1 0 0 0 0 25 32 1 0 0 0 0 25 41 1 1 0 0 0 26 28 1 0 0 0 0 26 42 1 6 0 0 0 27 29 1 0 0 0 0 27 43 1 1 0 0 0 28 30 1 0 0 0 0 28 44 1 1 0 0 0 29 31 1 0 0 0 0 29 45 1 6 0 0 0 30 34 1 0 0 0 0 30 46 1 6 0 0 0 31 35 1 0 0 0 0 31 47 1 1 0 0 0 32 33 1 0 0 0 0 32 53 1 6 0 0 0 33 36 1 0 0 0 0 33 54 1 6 0 0 0 34 51 1 0 0 0 0 34 53 1 1 0 0 0 35 52 1 0 0 0 0 35 54 1 6 0 0 0 36 49 1 0 0 0 0 36 50 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	76335686
ChEMBL	CHEMBL3109409
ZINC

Physicochemical Properties

Molecular Weight:	767.30
ALogP:	-4.9303
MLogP:	3.44
XLogP:	0.804
# Rotatable Bonds:	26
Polar Surface Area:	279.27
# H-Bond Aceptor:	16
# H-Bond Donor:	10
# Rings:	5
# Heavy Atoms:	54

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