NPASS Natural Product

Natural Product: NPC291878

Natural Product ID:	NPC291878
Common Name:	(2S)-5,7,3'-Trihydroxy-4'-Methoxy-8-(3''-Methylbut-2''-Enyl)-Flavonone
IUPAC Name:	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C21H22O6
Standard InCHIKey:	MDRKJMLXLVCUIU-IBGZPJMESA-N
Standard InCHI:	InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1
Canonical SMILES:	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)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
NPO3499	Macaranga conifera	Species	Euphorbiaceae	Eukaryota				PMID[21275386]

Showing 1 to 1 of 1 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
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	6600	nM	21275386

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 NPC291878 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	301
0.1-0.2	1151
0.2-0.3	2313
0.3-0.4	5776
0.4-0.5	7256
0.5-0.6	2473
0.6-0.7	3161
0.7-0.8	4171
0.8-0.85	1831
0.85-0.9	1391
0.9-0.95	929
0.95-1	136

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9408	High Similarity	NPC472280
0.9408	High Similarity	NPC255807
0.9408	High Similarity	NPC213622
0.9408	High Similarity	NPC133392
0.9408	High Similarity	NPC31018

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 NPC291878 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	856
0.2-0.3	1563
0.3-0.4	2544
0.4-0.5	1967
0.5-0.6	1092
0.6-0.7	593
0.7-0.8	173
0.8-0.85	25
0.85-0.9	25
0.9-0.95	10
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7124	Intermediate Similarity	NPD422	Phase 1
0.7124	Intermediate Similarity	NPD1201	Approved
0.7126	Intermediate Similarity	NPD4662	Approved
0.7126	Intermediate Similarity	NPD4661	Approved
0.7133	Intermediate Similarity	NPD5536	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID291878 OpenBabel06191716102D 27 29 0 0 1 0 0 0 0 0999 V2000 -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 5.1962 1.0000 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 1.0000 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 2.5981 1.5000 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 -2.5981 -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 -2.5981 2.5000 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 -1.7321 0.0000 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 3.4641 -0.0000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 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 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 4.3301 1.5000 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 12 1 6 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14259001
ChEMBL	CHEMBL1689340
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	0.0112
MLogP:	3.11
XLogP:	1.923
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	27

Download Data

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