NPASS Natural Product

Natural Product: NPC100936

Natural Product ID:	NPC100936
Common Name:	5-[(2R)-Hydroxy-(1S)-(4-Hydroxyphenyl)-2-(3,5-Dihydroxy-2-Beta-D-Glucopyranosyloxyphenyl)Ethyl]-6-[(E)-4-Hydroxystyryl]Benzene-2,4-Diol-1-O-Beta-D-Glucopyranoside
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[2-[(1R,2S)-2-[4,6-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C40H44O19
Standard InCHIKey:	VQQCZBVAZZGBOJ-CQJFAUMQSA-N
Standard InCHI:	InChI=1S/C40H44O19/c41-14-26-31(50)33(52)35(54)39(56-26)58-37-21(10-3-16-1-6-18(43)7-2-16)29(23(46)13-25(37)48)28(17-4-8-19(44)9-5-17)30(49)22-11-20(45)12-24(47)38(22)59-40-36(55)34(53)32(51)27(15-42)57-40/h1-13,26-28,30-36,39-55H,14-15H2/b10-3+/t26-,27-,28+,30+,31-,32-,33+,34+,35-,36-,39+,40+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(O)cc(cc2[C@@H]([C@H](c2c(O)cc(c(c2/C=C/c2ccc(cc2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)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
NPO31520	Polygonum multiflorum	Species	Polygonaceae	Eukaryota	roots			PMID[24499304]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	2000000	nM	7506311

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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 NPC100936 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	414
0.1-0.2	1343
0.2-0.3	3099
0.3-0.4	7002
0.4-0.5	5352
0.5-0.6	3807
0.6-0.7	4983
0.7-0.8	3813
0.8-0.85	837
0.85-0.9	186
0.9-0.95	52
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8553	High Similarity	NPC471388
0.8562	High Similarity	NPC257095
0.8562	High Similarity	NPC273932
0.8562	High Similarity	NPC159922
0.8562	High Similarity	NPC89686

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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 NPC100936 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	400
0.1-0.2	906
0.2-0.3	1901
0.3-0.4	2794
0.4-0.5	1671
0.5-0.6	955
0.6-0.7	441
0.7-0.8	83
0.8-0.85	10
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
0.6667	Remote Similarity	NPD5588	Approved
0.6667	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7831	Phase 2
0.6667	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3749	Approved

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Structure

NPC100936 OpenBabel07101719192D 59 64 0 0 1 0 0 0 0 0999 V2000 -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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 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 -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 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -9.5263 -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 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 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 -4.3301 4.5000 0.0000 C 0 0 0 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 -6.0622 1.5000 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 -5.1962 -0.0000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 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 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 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 -10.3923 -0.0000 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 -10.3923 1.0000 0.0000 C 0 0 1 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 -9.5263 1.5000 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 -6.9282 1.0000 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 -8.6603 1.0000 0.0000 C 0 0 1 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 -10.3923 -2.0000 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 -6.9282 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -11.2583 -0.5000 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 -11.2583 1.5000 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 -9.5263 2.5000 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 -8.6603 -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 -7.7942 1.5000 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 1 6 1 0 0 0 0 1 16 2 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 20 2 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 24 2 0 0 0 0 13 23 2 0 0 0 0 13 25 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 28 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 29 2 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 22 38 2 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 24 38 1 0 0 0 0 24 47 1 0 0 0 0 25 37 2 0 0 0 0 25 48 1 0 0 0 0 26 14 1 6 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 27 15 1 6 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 6 0 0 0 30 49 1 6 0 0 0 31 33 1 0 0 0 0 31 50 1 1 0 0 0 32 34 1 0 0 0 0 32 51 1 1 0 0 0 33 35 1 0 0 0 0 33 52 1 6 0 0 0 34 36 1 0 0 0 0 34 53 1 6 0 0 0 35 39 1 0 0 0 0 35 54 1 1 0 0 0 36 40 1 0 0 0 0 36 55 1 1 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 39 56 1 0 0 0 0 39 58 1 6 0 0 0 40 57 1 0 0 0 0 40 59 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	76335691
ChEMBL	CHEMBL3109429
ZINC

Physicochemical Properties

Molecular Weight:	828.25
ALogP:	-7.35
MLogP:	3.77
XLogP:	-0.007
# Rotatable Bonds:	27
Polar Surface Area:	340.37
# H-Bond Aceptor:	11
# H-Bond Donor:	15
# Rings:	6
# Heavy Atoms:	59

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