NPASS Natural Product

Natural Product: NPC102372

Natural Product ID:	NPC102372
Common Name:	Teuvincenone D
IUPAC Name:
Synonyms:	Teuvincenone D
Molecular Formula:	C20H24O4
Standard InCHIKey:	GPIGVCZXQKXKDE-UENNIIOHSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3/t9-,10-,13+,19-,20+/m0/s1
Canonical SMILES:	C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)C1
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
NPO24239	Teucrium polium	Species	Lamiaceae	Eukaryota	Roots			PMID[21084196]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	111000	nM	19908867
NPT2	Others	Unspecified		Inhibition	=	50	%	21513293

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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 NPC102372 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	346
0.1-0.2	1338
0.2-0.3	2605
0.3-0.4	5419
0.4-0.5	7411
0.5-0.6	3608
0.6-0.7	4351
0.7-0.8	4575
0.8-0.85	1049
0.85-0.9	172
0.9-0.95	11
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8476	Intermediate Similarity	NPC235165
0.8476	Intermediate Similarity	NPC35038
0.8476	Intermediate Similarity	NPC195796
0.8476	Intermediate Similarity	NPC115853
0.8476	Intermediate Similarity	NPC477674

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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 NPC102372 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	349
0.1-0.2	1005
0.2-0.3	2145
0.3-0.4	2643
0.4-0.5	1767
0.5-0.6	805
0.6-0.7	329
0.7-0.8	101
0.8-0.85	17
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
0.6667	Remote Similarity	NPD2309	Approved
0.6667	Remote Similarity	NPD5408	Approved
0.6667	Remote Similarity	NPD5404	Approved
0.6667	Remote Similarity	NPD5405	Approved
0.6667	Remote Similarity	NPD9494	Approved

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Structure

NPC102372 OpenBabel07101718282D 24 28 0 0 1 0 0 0 0 0999 V2000 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 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 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2812 -1.1910 0.0000 C 0 0 1 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 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 2 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 2.6831 0.3090 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 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 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 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 1 1 1 0 0 0 9 24 1 0 0 0 0 10 20 1 6 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 1 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 2 1 1 0 0 0 20 3 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	14467641
ChEMBL	CHEMBL1287907
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	-0.4938
MLogP:	3.22
XLogP:	3.383
# Rotatable Bonds:	5
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	24

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