NPASS Natural Product

Natural Product: NPC97316

Natural Product ID:	NPC97316
Common Name:	Tenuifolin
IUPAC Name:
Synonyms:	tenuifolin
Molecular Formula:	C18H16O4
Standard InCHIKey:	IGHVWFLGYLMNRM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O4/c1-20-13-4-5-14-11(6-13)2-3-12(9-19)15-7-17-18(8-16(14)15)22-10-21-17/h3-8,19H,2,9-10H2,1H3
Canonical SMILES:	COc1ccc2c(c1)CC=C(c1c2cc2OCOc2c1)CO
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	Reference
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota		TCMID*
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota		HerDing*
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota		TCMID*
NPO31404	Bufo melanostictus	Species	Bufonidae	Eukaryota		HerDing*
NPO5489	Cinnamomum tenuifolium	Species	Lauraceae	Eukaryota	Stems	PMID[19754130]
NPO8733	Duttaphrynus melanostictus	Species	Bufonidae	Eukaryota		TCMID*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	223000	nM	19754130
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	500000	nM	19754130

Showing 1 to 2 of 2 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 NPC97316 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	235
0.1-0.2	1106
0.2-0.3	2165
0.3-0.4	6577
0.4-0.5	7099
0.5-0.6	2972
0.6-0.7	7360
0.7-0.8	2671
0.8-0.85	546
0.85-0.9	148
0.9-0.95	10
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8433	Intermediate Similarity	NPC270849
0.8438	Intermediate Similarity	NPC474320
0.844	Intermediate Similarity	NPC255566
0.844	Intermediate Similarity	NPC298317
0.8444	Intermediate Similarity	NPC161557

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 NPC97316 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	881
0.2-0.3	1342
0.3-0.4	2704
0.4-0.5	2040
0.5-0.6	1128
0.6-0.7	696
0.7-0.8	128
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6855	Remote Similarity	NPD4678	Approved
0.6857	Remote Similarity	NPD3444	Approved
0.6857	Remote Similarity	NPD3443	Approved
0.6857	Remote Similarity	NPD3445	Approved
0.6859	Remote Similarity	NPD4739	Approved

Showing 1 to 5 of 200 entries

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Structure

CID97316 OpenBabel06191715432D 22 25 0 0 0 0 0 0 0 0999 V2000 6.0277 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 2.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 4.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 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 20 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557485
ChEMBL	CHEMBL1077894
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	-0.2098
MLogP:	3
XLogP:	2.683
# Rotatable Bonds:	4
Polar Surface Area:	47.92
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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