NPASS Natural Product

Natural Product: NPC172250

Natural Product ID:	NPC172250
Common Name:	Erysubin F
IUPAC Name:	7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
Synonyms:	Erysubin F
Molecular Formula:	C25H26O4
Standard InCHIKey:	YBJJPNXZVZRDIU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3
Canonical SMILES:	CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2CC=C(C)C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota	PMID[23022281]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	TM-MC*
NPO4371	Rissoella verruculosa	Species	Rissoellaceae	Eukaryota	UNPD*
NPO5332	Smallanthus fruticosus	Species	Asteraceae	Eukaryota	UNPD*
NPO6005	Osmundaria fimbriata	Species	Rhodomelaceae	Eukaryota	UNPD*

Showing 1 to 5 of 5 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	7800	nM	23022281

Showing 1 to 1 of 1 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 NPC172250 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	235
0.1-0.2	1173
0.2-0.3	2243
0.3-0.4	5243
0.4-0.5	7896
0.5-0.6	2511
0.6-0.7	4120
0.7-0.8	4151
0.8-0.85	1595
0.85-0.9	1036
0.9-0.95	593
0.95-1	93

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9424	High Similarity	NPC297600
0.9424	High Similarity	NPC148757
0.9424	High Similarity	NPC76372
0.9424	High Similarity	NPC32739
0.9424	High Similarity	NPC66515

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 NPC172250 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	927
0.2-0.3	1338
0.3-0.4	2298
0.4-0.5	2258
0.5-0.6	1290
0.6-0.7	548
0.7-0.8	182
0.8-0.85	40
0.85-0.9	17
0.9-0.95	9
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7107	Intermediate Similarity	NPD4662	Approved
0.7107	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6234	Discontinued
0.7117	Intermediate Similarity	NPD6280	Approved
0.7117	Intermediate Similarity	NPD6279	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID172250 OpenBabel06191715542D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 29 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12051847
ChEMBL	CHEMBL2159045
ZINC

Physicochemical Properties

Molecular Weight:	390.18
ALogP:	2.1675
MLogP:	3.77
XLogP:	5.415
# Rotatable Bonds:	11
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	29

Download Data

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