NPASS Natural Product

Natural Product: NPC1477

Natural Product ID:	NPC1477
Common Name:	Eryvarin D
IUPAC Name:	9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromen-3-ol
Synonyms:	Eryvarin D
Molecular Formula:	C21H20O4
Standard InCHIKey:	BYZVMAQRPFEPSV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
Canonical SMILES:	COc1ccc2c(c1CC=C(C)C)oc1c2COc2c1ccc(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8526	Erythrina abyssinica	Species	Fabaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
IC50	2
Ki	1
Others	2

Activity Type	# Activity
Individual Protein	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT344	Individual Protein	Sialidase	Clostridium perfringens	IC50	=	2090	nM	20363636
NPT344	Individual Protein	Sialidase	Clostridium perfringens	Ki	=	2550	nM	20363636
NPT344	Individual Protein	Sialidase	Clostridium perfringens	Inhibition	=	91	%	20363636
NPT344	Individual Protein	Sialidase	Clostridium perfringens	Inhibition	=	9	%	20363636
NPT345	Individual Protein	Sialidase	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	IC50	=	3300	nM	20363636

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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 NPC1477 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	262
0.1-0.2	1211
0.2-0.3	2070
0.3-0.4	5475
0.4-0.5	7778
0.5-0.6	2857
0.6-0.7	3941
0.7-0.8	4096
0.8-0.85	1735
0.85-0.9	1115
0.9-0.95	322
0.95-1	27

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Similarity Score	Similarity Level	Natural Product ID
0.9122	High Similarity	NPC223812
0.9122	High Similarity	NPC85162
0.9122	High Similarity	NPC278249
0.9122	High Similarity	NPC214166
0.9122	High Similarity	NPC478086

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC1477 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	884
0.2-0.3	1288
0.3-0.4	2433
0.4-0.5	2241
0.5-0.6	1314
0.6-0.7	496
0.7-0.8	170
0.8-0.85	36
0.85-0.9	25
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7124	Intermediate Similarity	NPD4749	Approved
0.7134	Intermediate Similarity	NPD6798	Discontinued
0.7134	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3266	Approved
0.7143	Intermediate Similarity	NPD3267	Approved

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Structure

CID1477 OpenBabel06191715322D 25 28 0 0 0 0 0 0 0 0999 V2000 0.6834 -3.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -1.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 1.4602 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15546808
ChEMBL	CHEMBL1097045
ZINC

Physicochemical Properties

Molecular Weight:	336.14
ALogP:	1.0687
MLogP:	3.33
XLogP:	3.882
# Rotatable Bonds:	7
Polar Surface Area:	51.83
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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