NPASS Natural Product

Natural Product: NPC157474

Natural Product ID:	NPC157474
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C48H78O17
Standard InCHIKey:	VJEMOEYSQDKAQF-JDRYWMLESA-N
Standard InCHI:	InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/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](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=C[C@]45[C@@]3(C)C[C@@H]([C@@]3([C@H]5CC(C)(C)CC3)CO4)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	roots			PMID[26259802]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1872	Cell Line	Bcap37	Homo sapiens	IC50	>	50000	nM	20585113
NPT2	Others	Unspecified		IC50	>	50000	nM	17567585
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	16180824
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50000	nM	19586051
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	9871657

Showing 1 to 5 of 5 entries

Previous1Next

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 NPC157474 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	170
0.1-0.2	1128
0.2-0.3	3273
0.3-0.4	6912
0.4-0.5	9208
0.5-0.6	5497
0.6-0.7	2909
0.7-0.8	1227
0.8-0.85	442
0.85-0.9	99
0.9-0.95	16
0.95-1	8

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8304	Intermediate Similarity	NPC109079
0.8304	Intermediate Similarity	NPC10320
0.8304	Intermediate Similarity	NPC475312
0.8304	Intermediate Similarity	NPC101744
0.8304	Intermediate Similarity	NPC471383

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC157474 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	1531
0.2-0.3	4033
0.3-0.4	2283
0.4-0.5	739
0.5-0.6	312
0.6-0.7	56
0.7-0.8	18
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD5223	Approved
0.5603	Remote Similarity	NPD6893	Approved
0.561	Remote Similarity	NPD6084	Phase 2
0.561	Remote Similarity	NPD6083	Phase 2
0.5614	Remote Similarity	NPD3667	Approved

Showing 1 to 5 of 190 entries

Previous1 2 3 4 5…38Next

Structure

NPC157474 OpenBabel07101718222D 65 73 0 0 1 0 0 0 0 0999 V2000 10.2286 3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -4.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2137 2.1626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6602 -3.7849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7200 0.2147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5050 0.6827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2579 0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2172 -1.6034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1447 1.7534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0721 1.6497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5186 -4.2978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0571 0.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3920 -3.8108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6084 1.7016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4070 -2.8109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1837 0.1629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7499 2.2145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5934 0.7017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5486 -2.2980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3253 0.6758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8765 1.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3271 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2471 -0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6182 -0.3693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7718 -5.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -2.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9455 2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -5.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9156 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2505 -4.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 2.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 -2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1688 -0.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 3.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5635 -1.2981 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 9.3402 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -2.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4519 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 17 27 1 0 0 0 0 17 42 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 49 1 0 0 0 0 20 59 1 0 0 0 0 21 47 1 0 0 0 0 21 60 1 0 0 0 0 22 1 1 1 0 0 0 22 30 1 0 0 0 0 22 61 1 0 0 0 0 23 19 1 1 0 0 0 23 31 1 0 0 0 0 23 62 1 0 0 0 0 24 20 1 1 0 0 0 24 38 1 0 0 0 0 24 63 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 6 0 0 0 26 44 1 6 0 0 0 26 45 1 0 0 0 0 27 47 1 6 0 0 0 27 48 1 0 0 0 0 28 47 1 6 0 0 0 28 50 1 0 0 0 0 29 43 1 0 0 0 0 29 64 1 6 0 0 0 30 32 1 0 0 0 0 30 51 1 6 0 0 0 31 33 1 0 0 0 0 31 52 1 6 0 0 0 32 36 1 0 0 0 0 32 53 1 1 0 0 0 33 35 1 0 0 0 0 33 54 1 1 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 55 1 1 0 0 0 35 39 1 0 0 0 0 35 56 1 6 0 0 0 36 40 1 0 0 0 0 36 57 1 1 0 0 0 37 41 1 0 0 0 0 37 58 1 6 0 0 0 38 65 1 6 0 0 0 39 59 1 1 0 0 0 39 62 1 0 0 0 0 40 61 1 0 0 0 0 40 65 1 6 0 0 0 41 63 1 0 0 0 0 41 64 1 1 0 0 0 44 6 1 6 0 0 0 45 46 1 1 0 0 0 46 48 1 6 0 0 0 47 16 1 1 0 0 0 48 14 1 1 0 0 0 48 60 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	167927
ChEMBL	CHEMBL3613725
ZINC

Physicochemical Properties

Molecular Weight:	926.52
ALogP:	-3.0124
MLogP:	4.87
XLogP:	3.978
# Rotatable Bonds:	26
Polar Surface Area:	266.91
# H-Bond Aceptor:	17
# H-Bond Donor:	10
# Rings:	9
# Heavy Atoms:	65

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs