NPASS Natural Product

Natural Product: NPC162354

Natural Product ID:	NPC162354
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C42H70O14
Standard InCHIKey:	WBZUTWKOBMHGCT-QQXQGMKQSA-N
Standard InCHI:	InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](O)C=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[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	Reference
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	TM-MC*
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	TM-MC*
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	TM-MC*

Showing 1 to 4 of 4 entries

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Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	7
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1872	Cell Line	Bcap37	Homo sapiens	IC50	>	80000	nM	26883148
NPT2	Others	Unspecified		IC50	>	80000	nM	26883148
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	57.48	%	26883148
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	54.41	%	26883148
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	55.56	%	26883148
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	80000	nM	26883148
NPT81	Cell Line	A549	Homo sapiens	IC50	>	80000	nM	26883148
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	80000	nM	26883148

Showing 1 to 8 of 8 entries

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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 NPC162354 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	165
0.1-0.2	1093
0.2-0.3	3152
0.3-0.4	6490
0.4-0.5	9486
0.5-0.6	5286
0.6-0.7	3086
0.7-0.8	1430
0.8-0.85	382
0.85-0.9	255
0.9-0.95	57
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8654	High Similarity	NPC6931
0.8654	High Similarity	NPC235824
0.8654	High Similarity	NPC180183
0.8654	High Similarity	NPC284807
0.8654	High Similarity	NPC177246

Showing 1 to 5 of 200 entries

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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 NPC162354 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	175
0.1-0.2	1555
0.2-0.3	3937
0.3-0.4	2265
0.4-0.5	794
0.5-0.6	304
0.6-0.7	102
0.7-0.8	21
0.8-0.85	8
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
0.5726	Remote Similarity	NPD4697	Phase 3
0.5726	Remote Similarity	NPD7839	Suspended
0.5726	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD5221	Approved
0.5727	Remote Similarity	NPD3666	Approved

Showing 1 to 5 of 200 entries

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Structure

CID162354 OpenBabel06191715532D 56 62 0 0 1 0 0 0 0 0999 V2000 -8.5228 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -3.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -3.8047 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 -3.9012 2.8205 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 0.0000 0.9841 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 -2.4603 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 -0.8523 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -2.4603 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 -10.2273 -0.9841 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 -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 0.8523 -1.4762 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 -9.3751 -1.4762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5568 1.4762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7046 -0.0000 0.0000 C 0 0 1 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 -7.6705 0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3751 -2.4603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5228 -2.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6705 -2.4603 0.0000 C 0 0 2 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 -6.8182 -0.0000 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 -7.6705 -1.4762 0.0000 C 0 0 1 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 1.7046 -2.9524 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 -3.4091 1.9683 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 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7046 -0.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0796 -1.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 2.8205 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 -2.5568 -1.4762 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 -8.5228 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2273 -2.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5228 -3.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -2.9524 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 -6.8182 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5228 -0.9841 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 -6.8182 -0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 6 40 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 38 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 42 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 26 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 18 39 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 1 1 1 0 0 0 20 28 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 1 0 0 0 23 34 1 0 0 0 0 23 46 1 1 0 0 0 24 17 1 1 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 38 1 6 0 0 0 25 39 1 0 0 0 0 26 42 1 6 0 0 0 26 47 1 0 0 0 0 27 39 1 6 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 1 0 0 0 29 30 1 0 0 0 0 29 49 1 6 0 0 0 30 31 1 0 0 0 0 30 50 1 1 0 0 0 31 35 1 0 0 0 0 31 51 1 6 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 6 0 0 0 33 56 1 1 0 0 0 34 38 1 6 0 0 0 34 40 1 0 0 0 0 35 54 1 0 0 0 0 35 56 1 1 0 0 0 36 53 1 0 0 0 0 36 55 1 1 0 0 0 38 4 1 6 0 0 0 39 5 1 6 0 0 0 40 41 1 1 0 0 0 41 7 1 1 0 0 0 42 19 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3792906
ZINC

Physicochemical Properties

Molecular Weight:	798.48
ALogP:	-3.3098
MLogP:	4.54
XLogP:	2.803
# Rotatable Bonds:	24
Polar Surface Area:	239.22
# H-Bond Aceptor:	14
# H-Bond Donor:	10
# Rings:	7
# Heavy Atoms:	56

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