NPASS Natural Product

Natural Product: NPC102367

Natural Product ID:	NPC102367
Common Name:	Fischerosides B
IUPAC Name:
Synonyms:	Fischerosides B
Molecular Formula:	C35H44O15
Standard InCHIKey:	HILKKSGKHWLFAN-QWOHJRRRSA-N
Standard InCHI:	InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)36)10-15(2)35(19,23)46)12-48-31-27(42)26(41)25(40)22(49-31)13-47-30(44)18-8-20(37)24(39)21(38)9-18/h6-9,15,19,22-23,25-28,31,37-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26+,27-,28-,31-,33-,34+,35-/m1/s1
Canonical SMILES:	CC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C[C@]1([C@H]3C=C(C1=O)C)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
NPO16205	Euphorbia fischeriana	Species	Euphorbiaceae	Eukaryota	whole plants	Panshi, Jilin Province, China	2009-JUN	PMID[21534540]
NPO16205	Euphorbia fischeriana	Species	Euphorbiaceae	Eukaryota	Whole Plants			PMID[21534540]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	CC50	>	280	nM	21534540
NPT2	Others	Unspecified		Ratio CC50/EC50	>	4		21534540
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	70	nM	21534540

Showing 1 to 3 of 3 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 NPC102367 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	308
0.1-0.2	1168
0.2-0.3	2221
0.3-0.4	4068
0.4-0.5	6536
0.5-0.6	5899
0.6-0.7	5409
0.7-0.8	5080
0.8-0.85	183
0.85-0.9	16
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC138927
0.8	Intermediate Similarity	NPC81835
0.8	Intermediate Similarity	NPC202428
0.8	Intermediate Similarity	NPC313452
0.8	Intermediate Similarity	NPC266545

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 NPC102367 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	325
0.1-0.2	893
0.2-0.3	1842
0.3-0.4	2724
0.4-0.5	1998
0.5-0.6	983
0.6-0.7	289
0.7-0.8	105
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6554	Remote Similarity	NPD6651	Approved
0.6554	Remote Similarity	NPD1607	Approved
0.6559	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD3226	Approved
0.6567	Remote Similarity	NPD6842	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID102367 OpenBabel06191715452D 50 55 0 0 1 0 0 0 0 0999 V2000 -3.4114 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -3.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -1.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6123 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -1.7127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1126 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -5.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2307 -2.7278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9786 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -6.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5145 -6.8901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6485 -6.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6235 -0.7818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6378 -4.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -5.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9888 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -3.6586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7307 -1.8617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2358 1.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7107 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -0.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -6.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -7.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -6.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -5.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -5.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -3.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -2.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -5.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -4.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -4.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 0.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 14 2 0 0 0 0 6 23 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 21 2 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 48 1 0 0 0 0 13 47 1 0 0 0 0 14 29 1 0 0 0 0 15 35 1 6 0 0 0 16 36 2 0 0 0 0 16 50 1 0 0 0 0 18 30 1 0 0 0 0 19 28 1 0 0 0 0 19 35 1 6 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 13 1 6 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 33 1 1 0 0 0 23 35 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 1 0 0 0 26 27 1 0 0 0 0 26 41 1 6 0 0 0 27 31 1 0 0 0 0 27 42 1 1 0 0 0 28 32 1 0 0 0 0 28 34 1 6 0 0 0 29 33 1 0 0 0 0 29 43 2 0 0 0 0 30 44 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 6 0 0 0 31 49 1 0 0 0 0 32 34 1 0 0 0 0 33 45 1 1 0 0 0 34 50 1 6 0 0 0 35 46 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	53360348
ChEMBL	CHEMBL1813582
ZINC

Physicochemical Properties

Molecular Weight:	704.27
ALogP:	-2.9095
MLogP:	3.66
XLogP:	-0.426
# Rotatable Bonds:	22
Polar Surface Area:	249.97
# H-Bond Aceptor:	12
# H-Bond Donor:	8
# Rings:	6
# Heavy Atoms:	50

Download Data

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