NPASS Natural Product

Natural Product: NPC100573

Natural Product ID:	NPC100573
Common Name:	Sauristolactam
IUPAC Name:
Synonyms:	Sauristolactam
Molecular Formula:	C17H13NO3
Standard InCHIKey:	WRFZNTLPRUIGKH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(19)16(15)21-2/h3-8,19H,1-2H3
Canonical SMILES:	COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12012	Saururus cernuus	Species	Saururaceae	Eukaryota	TCMID*
NPO12012	Saururus cernuus	Species	Saururaceae	Eukaryota	HerDing*
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	TM-MC*
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	TCMID*
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	HerDing*

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Biological Activity

Activity Type	# Activity
GI50	4

Activity Type	# Activity
Cell Line	1
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	4100	nM	19394218
NPT2	Others	Unspecified		GI50	=	23750	nM	19394218
NPT2	Others	Unspecified		GI50	=	23110	nM	19394218
NPT2	Others	Unspecified		GI50	=	4380	nM	19394218

Showing 1 to 4 of 4 entries

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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 NPC100573 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	302
0.1-0.2	1548
0.2-0.3	4821
0.3-0.4	7568
0.4-0.5	3611
0.5-0.6	9871
0.6-0.7	2890
0.7-0.8	252
0.8-0.85	19
0.85-0.9	4
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7123	Intermediate Similarity	NPC232533
0.7125	Intermediate Similarity	NPC89549
0.7136	Intermediate Similarity	NPC133156
0.7136	Intermediate Similarity	NPC156728
0.7136	Intermediate Similarity	NPC239775

Showing 1 to 5 of 200 entries

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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 NPC100573 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	781
0.2-0.3	872
0.3-0.4	1509
0.4-0.5	2604
0.5-0.6	2397
0.6-0.7	717
0.7-0.8	51
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.665	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.665	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7833	Phase 2
0.665	Remote Similarity	NPD7831	Phase 2
0.665	Remote Similarity	NPD2969	Approved

Showing 1 to 5 of 200 entries

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Structure

CID100573 OpenBabel06191715442D 21 24 0 0 0 0 0 0 0 0999 V2000 0.2516 -0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 3.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	131002
ChEMBL	CHEMBL512443
ZINC

Physicochemical Properties

Molecular Weight:	279.09
ALogP:	-1.0446
MLogP:	2.89
XLogP:	3.002
# Rotatable Bonds:	4
Polar Surface Area:	49.77
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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