NPASS Natural Product

Natural Product: NPC117674

Natural Product ID:	NPC117674
Common Name:	1,2-Dihydrotanshinone
IUPAC Name:	1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms:	1,2-Dihydrotanshinone
Molecular Formula:	C18H14O3
Standard InCHIKey:	OYOSADAKNZWZGA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
Canonical SMILES:	O=C1c2c3CCC=C(c3ccc2c2c(C1=O)c(C)co2)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
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
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	5600	nM	21775156

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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 NPC117674 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	307
0.1-0.2	1397
0.2-0.3	2608
0.3-0.4	6642
0.4-0.5	6867
0.5-0.6	4699
0.6-0.7	5640
0.7-0.8	2615
0.8-0.85	92
0.85-0.9	12
0.9-0.95	7
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.78	Intermediate Similarity	NPC62735
0.7806	Intermediate Similarity	NPC304443
0.7806	Intermediate Similarity	NPC74539
0.7808	Intermediate Similarity	NPC164295
0.7808	Intermediate Similarity	NPC205360

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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 NPC117674 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	338
0.1-0.2	1011
0.2-0.3	1193
0.3-0.4	2579
0.4-0.5	2336
0.5-0.6	1230
0.6-0.7	383
0.7-0.8	85
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
0.6529	Remote Similarity	NPD7577	Discontinued
0.6533	Remote Similarity	NPD1778	Approved
0.6534	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD6166	Phase 2
0.6534	Remote Similarity	NPD6168	Clinical (unspecified phase)

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Structure

CID117674 OpenBabel06191715472D 21 24 0 0 0 0 0 0 0 0999 V2000 5.0133 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 2.4471 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 5.8480 -1.4458 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 2.5064 -1.4467 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 5.0131 -1.9285 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 4.1778 -1.4462 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 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 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	105119
ChEMBL	CHEMBL1813349
ZINC

Physicochemical Properties

Molecular Weight:	278.09
ALogP:	1.1925
MLogP:	3.11
XLogP:	3.727
# Rotatable Bonds:	2
Polar Surface Area:	47.28
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	21

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