NPASS Natural Product

Natural Product: NPC477957

Natural Product ID:	NPC477957
Common Name:	(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
IUPAC Name:	(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C30H36O5
Standard InCHIKey:	GUOZFKYIHZVTRA-QBHOUYDASA-N
Standard InCHI:	InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(30(5,6)33)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1
Canonical SMILES:	CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1cc(CC=C(C)C)c2c(c1)CC(O2)C(O)(C)C)C
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
NPO7715	Sophora tonkinensis	Species	Fabaceae	Eukaryota	root			PMID[24959987]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
EC50	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
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	EC50	=	770	nM	24959987

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 NPC477957 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	260
0.1-0.2	1088
0.2-0.3	2024
0.3-0.4	4820
0.4-0.5	7802
0.5-0.6	3377
0.6-0.7	3304
0.7-0.8	4509
0.8-0.85	1896
0.85-0.9	1266
0.9-0.95	514
0.95-1	29

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9267	High Similarity	NPC477897
0.9272	High Similarity	NPC311579
0.9272	High Similarity	NPC122365
0.9272	High Similarity	NPC248793
0.9272	High Similarity	NPC236756

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 NPC477957 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	822
0.2-0.3	1434
0.3-0.4	2370
0.4-0.5	2201
0.5-0.6	1249
0.6-0.7	549
0.7-0.8	199
0.8-0.85	36
0.85-0.9	22
0.9-0.95	7
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7202	Intermediate Similarity	NPD5889	Approved
0.7202	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7783	Phase 2
0.7208	Intermediate Similarity	NPD2861	Phase 2
0.7219	Intermediate Similarity	NPD3972	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	73296637
ChEMBL	CHEMBL3314592
ZINC

Physicochemical Properties

Molecular Weight:	476.26
ALogP:	2.8527
MLogP:	4.21
XLogP:	5.361
# Rotatable Bonds:	14
Polar Surface Area:	75.99
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	35

Download Data

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