NPASS Natural Product

Natural Product: NPC10051

Natural Product ID:	NPC10051
Common Name:	Tanshindiol C
IUPAC Name:	(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms:
Molecular Formula:	C18H16O5
Standard InCHIKey:	RTKDBIDPGKCZJS-KZULUSFZSA-N
Standard InCHI:	InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1
Canonical SMILES:	O[C@@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	UNPD*
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	UNPD*
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	UNPD*
NPO23417	Rhabdia lycioides	NA	NA	NA	UNPD*
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	UNPD*
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	UNPD*
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	UNPD*
NPO25212	Ritterella rubra	NA	NA	NA	UNPD*
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
GI50	7
IC50	1
Ki	2
Others	14

Activity Type	# Activity
Cell Line	4
Individual Protein	2
Others	16
Protein Complex	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1123	Protein Complex	EZH2/SUZ12/EED complex	Homo sapiens	IC50	=	550	nM	24767850
NPT1124	Protein Complex	EZH2/SUZ12/EED/RBBP7/RBBP4	Homo sapiens	Ki	=	194	nM	24767850
NPT1125	Cell Line	T98G	Homo sapiens	GI50	=	6000	nM	24767850
NPT1126	Individual Protein	Histone-lysine N-methyltransferase EZH2	Homo sapiens	Inhibition	=	50	%	24767850
NPT2	Others	Unspecified		Ki	=	176	nM	24767850
NPT2	Others	Unspecified		GI50	=	1500	nM	24767850
NPT2	Others	Unspecified		GI50	=	9500	nM	24767850
NPT2	Others	Unspecified		GI50	=	5700	nM	24767850
NPT2	Others	Unspecified		Activity	=	11	%	24767850
NPT2	Others	Unspecified		Activity	=	13	%	24767850

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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 NPC10051 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	276
0.1-0.2	1206
0.2-0.3	2037
0.3-0.4	4888
0.4-0.5	8136
0.5-0.6	3981
0.6-0.7	5474
0.7-0.8	4703
0.8-0.85	155
0.85-0.9	24
0.9-0.95	7
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7987	Intermediate Similarity	NPC469385
0.7988	Intermediate Similarity	NPC169990
0.7988	Intermediate Similarity	NPC1477
0.7988	Intermediate Similarity	NPC210942
0.7988	Intermediate Similarity	NPC213608

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 NPC10051 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	915
0.2-0.3	1351
0.3-0.4	2437
0.4-0.5	2322
0.5-0.6	1250
0.6-0.7	482
0.7-0.8	119
0.8-0.85	4
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
0.68	Remote Similarity	NPD7783	Phase 2
0.68	Remote Similarity	NPD7577	Discontinued
0.68	Remote Similarity	NPD7801	Approved
0.6805	Remote Similarity	NPD3887	Approved
0.6805	Remote Similarity	NPD2354	Approved

Showing 1 to 5 of 200 entries

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Structure

CID10051 OpenBabel06191715332D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.8338 -2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 1.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 1.9285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7143 1.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -1.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 2.4285 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 8 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 1 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 18 2 1 1 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	126072
ChEMBL	CHEMBL3287734
ZINC

Physicochemical Properties

Molecular Weight:	312.10
ALogP:	-1.0817
MLogP:	2.89
XLogP:	1.335
# Rotatable Bonds:	4
Polar Surface Area:	87.74
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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