NPASS Natural Product

Natural Product: NPC140915

Natural Product ID:	NPC140915
Common Name:	(E)-N-4-Methoxycoumaroyltyramine 4-O-Beta-D-Glucopyranosyl-(1->2)-[Beta-D-Glucopyranosyl-(1->3)]-4-O-Acetyl-Alpha-L-Rhamnopyranoside
IUPAC Name:	[(2S,3S,4R,5R,6S)-6-[4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methyl-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] acetate
Synonyms:
Molecular Formula:	C38H51NO18
Standard InCHIKey:	GFQSYSIECYVTSY-OACIPGCZSA-N
Standard InCHI:	InChI=1S/C38H51NO18/c1-18-33(52-19(2)42)34(56-36-31(48)29(46)27(44)24(16-40)54-36)35(57-37-32(49)30(47)28(45)25(17-41)55-37)38(51-18)53-23-11-6-21(7-12-23)14-15-39-26(43)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40-41,44-49H,14-17H2,1-3H3,(H,39,43)/b13-8+/t18-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-/m0/s1
Canonical SMILES:	COc1ccc(cc1)/C=C/C(=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)OC(=O)C)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	=	2.1		Open TG-GATES in vivo data: Hematology
NPT65	Cell Line	HepG2	Homo sapiens	FC	=	2.1		15787437

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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 NPC140915 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	123
0.1-0.2	857
0.2-0.3	2503
0.3-0.4	7029
0.4-0.5	6113
0.5-0.6	6550
0.6-0.7	6433
0.7-0.8	1231
0.8-0.85	40
0.85-0.9	3
0.9-0.95	0
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7669	Intermediate Similarity	NPC212699
0.7669	Intermediate Similarity	NPC207675
0.7669	Intermediate Similarity	NPC215060
0.7669	Intermediate Similarity	NPC476352
0.7671	Intermediate Similarity	NPC55608

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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 NPC140915 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	564
0.2-0.3	960
0.3-0.4	2333
0.4-0.5	2592
0.5-0.6	1731
0.6-0.7	800
0.7-0.8	57
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
0.6647	Remote Similarity	NPD6386	Approved
0.6647	Remote Similarity	NPD2541	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD5557	Phase 1
0.6648	Remote Similarity	NPD7075	Discontinued
0.6649	Remote Similarity	NPD7090	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC140915 OpenBabel07101719132D 57 61 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 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 -6.9282 6.0000 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 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 0.0000 0.0000 C 0 0 1 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 3.4641 -2.0000 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 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 -6.9282 7.0000 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 2.5981 -0.5000 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 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 19 1 0 0 0 0 3 50 1 0 0 0 0 4 9 1 0 0 0 0 4 20 2 0 0 0 0 5 10 2 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 2 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 1 1 6 0 0 0 18 33 1 0 0 0 0 18 51 1 0 0 0 0 19 42 2 0 0 0 0 19 52 1 0 0 0 0 22 50 1 0 0 0 0 23 53 1 0 0 0 0 24 16 1 1 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 17 1 6 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 39 2 3 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 6 0 0 0 28 30 1 0 0 0 0 28 45 1 1 0 0 0 29 31 1 0 0 0 0 29 46 1 1 0 0 0 30 32 1 0 0 0 0 30 47 1 6 0 0 0 31 36 1 0 0 0 0 31 48 1 6 0 0 0 32 37 1 0 0 0 0 32 49 1 1 0 0 0 33 34 1 0 0 0 0 33 52 1 1 0 0 0 34 35 1 0 0 0 0 34 56 1 6 0 0 0 35 38 1 0 0 0 0 35 57 1 6 0 0 0 36 54 1 0 0 0 0 36 56 1 1 0 0 0 37 55 1 0 0 0 0 37 57 1 6 0 0 0 38 51 1 0 0 0 0 38 53 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	76324845
ChEMBL	CHEMBL3109406
ZINC

Physicochemical Properties

Molecular Weight:	809.31
ALogP:	-4.5512
MLogP:	3.55
XLogP:	1.544
# Rotatable Bonds:	28
Polar Surface Area:	285.34
# H-Bond Aceptor:	17
# H-Bond Donor:	9
# Rings:	5
# Heavy Atoms:	57

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