NPASS Natural Product

Natural Product: NPC116019

Natural Product ID:	NPC116019
Common Name:	Saururin A
IUPAC Name:	6-[(2S,3R)-4-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
Synonyms:
Molecular Formula:	C21H24O5
Standard InCHIKey:	NFRPGCQSGHWKCJ-OLZOCXBDSA-N
Standard InCHI:	InChI=1S/C21H24O5/c1-12(3-14-5-16-9-24-10-17(16)6-18(14)22)13(2)4-15-7-20-21(8-19(15)23)26-11-25-20/h5-8,12-13,22-23H,3-4,9-11H2,1-2H3/t12-,13+/m1/s1
Canonical SMILES:	C[C@H]([C@@H](Cc1cc2COCc2cc1O)C)Cc1cc2OCOc2cc1O
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
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota				PMID[11754613]
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Tissue	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT621	Tissue	Plasma	Homo sapiens	IC50	=	8500	nM	11754613

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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 NPC116019 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	308
0.1-0.2	1249
0.2-0.3	2631
0.3-0.4	6482
0.4-0.5	6717
0.5-0.6	2746
0.6-0.7	5709
0.7-0.8	4026
0.8-0.85	771
0.85-0.9	226
0.9-0.95	23
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8582	High Similarity	NPC470624
0.8582	High Similarity	NPC258483
0.8582	High Similarity	NPC237169
0.859	High Similarity	NPC91634
0.859	High Similarity	NPC268718

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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 NPC116019 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	906
0.2-0.3	1719
0.3-0.4	2830
0.4-0.5	1752
0.5-0.6	1005
0.6-0.7	553
0.7-0.8	94
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6763	Remote Similarity	NPD4666	Phase 3
0.6765	Remote Similarity	NPD8455	Phase 2
0.6765	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7827	Phase 1
0.677	Remote Similarity	NPD6003	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID116019 OpenBabel06191715472D 26 29 0 0 1 0 0 0 0 0999 V2000 4.4152 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -3.3090 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 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -5.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6224 -4.9781 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 4.4152 -3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1472 -3.3090 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 7.0132 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -2.8090 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 0.9511 -1.3090 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 7.0132 -1.8090 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 8.2157 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 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 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 1 1 1 0 0 0 12 13 1 0 0 0 0 13 2 1 1 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576260
ChEMBL	CHEMBL491385
ZINC

Physicochemical Properties

Molecular Weight:	356.16
ALogP:	-0.445
MLogP:	3.22
XLogP:	3.721
# Rotatable Bonds:	9
Polar Surface Area:	68.15
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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