NPASS Natural Product

Natural Product: NPC150400

Natural Product ID:	NPC150400
Common Name:	3-O-Beta-D-Galactopyranosyl-(1->3)-Beta-D-Glucopyranosylbayogenin28-O-Beta-D-Glucopyranosyl Ester
IUPAC Name:	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:
Molecular Formula:	C48H78O20
Standard InCHIKey:	MWAZVBLWMOGSFL-RTZAAUDTSA-N
Standard InCHI:	InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)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
NPO28255	Caryocar glabrum	Species	Caryocaraceae	Eukaryota	Fruits			PMID[16499316]

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Biological Activity

Activity Type	# Activity
Others	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
NPT27	Others	Unspecified		Activity	=	10	%	10869194

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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 NPC150400 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	179
0.1-0.2	965
0.2-0.3	3058
0.3-0.4	5793
0.4-0.5	9275
0.5-0.6	5246
0.6-0.7	3774
0.7-0.8	1715
0.8-0.85	379
0.85-0.9	200
0.9-0.95	123
0.95-1	182

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Similarity Score	Similarity Level	Natural Product ID
0.9439	High Similarity	NPC47063
0.9439	High Similarity	NPC204458
0.9439	High Similarity	NPC269315
0.9439	High Similarity	NPC189884
0.9439	High Similarity	NPC271138

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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 NPC150400 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1515
0.2-0.3	3743
0.3-0.4	2408
0.4-0.5	762
0.5-0.6	328
0.6-0.7	173
0.7-0.8	41
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6074	Remote Similarity	NPD7830	Approved
0.6074	Remote Similarity	NPD7829	Approved
0.6083	Remote Similarity	NPD7614	Phase 1
0.6083	Remote Similarity	NPD7839	Suspended
0.6083	Remote Similarity	NPD7732	Phase 3

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Structure

NPC150400 OpenBabel07101719512D 68 75 0 0 1 0 0 0 0 0999 V2000 -4.5286 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5463 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 5.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 0.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7093 -2.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6917 0.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5639 5.4276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9824 -2.4671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7093 -0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6917 1.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4185 5.9211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9824 -1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8370 1.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2732 5.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9824 1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2732 4.4408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2732 -1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1278 -0.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5639 -2.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9824 0.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4185 3.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2732 -2.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5639 2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5639 -1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8546 0.4934 0.0000 C 0 0 1 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 -2.5639 1.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4009 0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 6.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -3.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5463 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 6.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 5.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 3.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 4.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 5 46 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 48 1 0 0 0 0 14 48 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 45 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 48 1 6 0 0 0 23 38 1 0 0 0 0 23 53 1 1 0 0 0 24 17 1 1 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 25 18 1 1 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 26 19 1 1 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 44 1 1 0 0 0 27 45 1 0 0 0 0 28 44 1 1 0 0 0 28 47 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 1 0 0 0 30 33 1 0 0 0 0 30 55 1 6 0 0 0 31 37 1 0 0 0 0 31 56 1 6 0 0 0 32 34 1 0 0 0 0 32 57 1 1 0 0 0 33 35 1 0 0 0 0 33 58 1 1 0 0 0 34 39 1 0 0 0 0 34 59 1 6 0 0 0 35 40 1 0 0 0 0 35 60 1 6 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 36 61 1 6 0 0 0 37 66 1 1 0 0 0 38 45 1 1 0 0 0 38 67 1 0 0 0 0 39 63 1 0 0 0 0 39 66 1 1 0 0 0 40 64 1 0 0 0 0 40 68 1 1 0 0 0 41 65 1 0 0 0 0 41 67 1 1 0 0 0 42 62 2 0 0 0 0 42 68 1 0 0 0 0 44 3 1 1 0 0 0 45 4 1 1 0 0 0 46 47 1 1 0 0 0 47 6 1 1 0 0 0 48 42 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566262
ChEMBL	CHEMBL488729
ZINC

Physicochemical Properties

Molecular Weight:	974.51
ALogP:	-4.5818
MLogP:	4.54
XLogP:	2.299
# Rotatable Bonds:	30
Polar Surface Area:	335.44
# H-Bond Aceptor:	20
# H-Bond Donor:	13
# Rings:	8
# Heavy Atoms:	68

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