NPASS Natural Product

Natural Product: NPC297531

Natural Product ID:	NPC297531
Common Name:	Mulberrofuran D
IUPAC Name:	5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
Synonyms:	Mulberrofuran D
Molecular Formula:	C29H34O4
Standard InCHIKey:	WCJPAQJEARHLGS-KEBDBYFISA-N
Standard InCHI:	InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
Canonical SMILES:	C/C(=CCc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1CC=C(C)C)O)/CCC=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	Reference
NPO9402	Morus mongolica	Species	Moraceae	Eukaryota	PMID[11429996]
NPO9402	Morus mongolica	Species	Moraceae	Eukaryota	TCM_Taiwan*
NPO9402	Morus mongolica	Species	Moraceae	Eukaryota	HerDing*
NPO9402	Morus mongolica	Species	Moraceae	Eukaryota	TCMID*

Showing 1 to 4 of 4 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	1
Individual Protein	2
Others	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	IC50	=	90	nM	27156775
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4300	nM	19846295
NPT2	Others	Unspecified		CC50	=	74000	nM	11429996
NPT2	Others	Unspecified		Ratio	=	1		11429996
NPT2	Others	Unspecified		IC50	=	2170	nM	19072214
NPT2	Others	Unspecified		IC50	=	4050	nM	19072214
NPT2	Others	Unspecified		IC50	=	8760	nM	19072214
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	83000	nM	11429996

Showing 1 to 8 of 8 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 NPC297531 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	306
0.1-0.2	1308
0.2-0.3	2248
0.3-0.4	5886
0.4-0.5	7317
0.5-0.6	2650
0.6-0.7	3943
0.7-0.8	4313
0.8-0.85	1948
0.85-0.9	867
0.9-0.95	79
0.95-1	24

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8812	High Similarity	NPC38591
0.8812	High Similarity	NPC109180
0.8812	High Similarity	NPC472581
0.8816	High Similarity	NPC290133
0.8816	High Similarity	NPC187282

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 NPC297531 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	944
0.2-0.3	1348
0.3-0.4	2517
0.4-0.5	2144
0.5-0.6	1208
0.6-0.7	485
0.7-0.8	154
0.8-0.85	41
0.85-0.9	11
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7043	Intermediate Similarity	NPD3269	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6844	Discontinued
0.7078	Intermediate Similarity	NPD4749	Approved
0.7079	Intermediate Similarity	NPD7228	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID297531 OpenBabel06191716102D 33 35 0 0 0 0 0 0 0 0999 V2000 1.8171 6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 5.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -2.5411 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 28 2 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 27 2 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5467256
ChEMBL	CHEMBL517247
ZINC

Physicochemical Properties

Molecular Weight:	446.25
ALogP:	3.452
MLogP:	4.21
XLogP:	6.657
# Rotatable Bonds:	16
Polar Surface Area:	73.83
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	33

Download Data

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