NPASS Natural Product

Natural Product: NPC108748

Natural Product ID:	NPC108748
Common Name:	Quinovic Acid-3-Beta-O-(Beta-D-Quinovopyranosyl)-(27->1)-Beta-D-Glucopyranosyl Ester
IUPAC Name:	(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C42H66O14
Standard InCHIKey:	QRVJUIRVDGCRAH-KZNIDIGNSA-N
Standard InCHI:	InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=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
NPO26547	Uncaria tomentosa	Species	Rubiaceae	Eukaryota				PMID[1919590]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	33	%	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 NPC108748 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	172
0.1-0.2	904
0.2-0.3	2901
0.3-0.4	5151
0.4-0.5	9390
0.5-0.6	5423
0.6-0.7	3955
0.7-0.8	1926
0.8-0.85	572
0.85-0.9	212
0.9-0.95	117
0.95-1	166

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Similarity Score	Similarity Level	Natural Product ID
0.934	High Similarity	NPC212968
0.9352	High Similarity	NPC473824
0.9352	High Similarity	NPC33012
0.9352	High Similarity	NPC85154
0.9352	High Similarity	NPC309223

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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 NPC108748 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	1401
0.2-0.3	3623
0.3-0.4	2511
0.4-0.5	853
0.5-0.6	353
0.6-0.7	183
0.7-0.8	52
0.8-0.85	5
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.621	Remote Similarity	NPD4730	Approved
0.6212	Remote Similarity	NPD8080	Discontinued
0.6226	Remote Similarity	NPD6117	Approved
0.6228	Remote Similarity	NPD4753	Phase 2
0.623	Remote Similarity	NPD5141	Approved

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Structure

NPC108748 OpenBabel07101718182D 56 62 0 0 1 0 0 0 0 0999 V2000 -1.7046 3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -2.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 2.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8523 2.4603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6705 -1.4762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5568 -1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7046 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2614 -1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8523 1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6705 -0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8523 -5.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8182 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7046 -4.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9660 -0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7046 -3.9365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9660 -1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8523 -3.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5568 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8523 -0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7046 0.9841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8523 -6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -3.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 1 1 1 0 0 0 19 20 1 0 0 0 0 20 2 1 6 0 0 0 20 27 1 0 0 0 0 21 3 1 1 0 0 0 21 28 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 18 1 6 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 6 0 0 0 25 39 1 6 0 0 0 25 40 1 0 0 0 0 26 38 1 0 0 0 0 26 55 1 6 0 0 0 27 41 1 1 0 0 0 28 30 1 0 0 0 0 28 44 1 6 0 0 0 29 31 1 0 0 0 0 29 45 1 1 0 0 0 30 32 1 0 0 0 0 30 46 1 1 0 0 0 31 33 1 0 0 0 0 31 47 1 6 0 0 0 32 34 1 0 0 0 0 32 48 1 6 0 0 0 33 35 1 0 0 0 0 33 49 1 1 0 0 0 34 53 1 0 0 0 0 34 55 1 1 0 0 0 35 54 1 0 0 0 0 35 56 1 6 0 0 0 36 50 2 0 0 0 0 36 51 1 0 0 0 0 37 52 2 0 0 0 0 37 56 1 0 0 0 0 39 6 1 6 0 0 0 40 42 1 1 0 0 0 41 36 1 6 0 0 0 42 37 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44567011
ChEMBL	CHEMBL505504
ZINC

Physicochemical Properties

Molecular Weight:	794.45
ALogP:	-2.5493
MLogP:	4.54
XLogP:	5.566
# Rotatable Bonds:	22
Polar Surface Area:	232.9
# H-Bond Aceptor:	14
# H-Bond Donor:	8
# Rings:	7
# Heavy Atoms:	56

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