NPASS Natural Product

Natural Product: NPC100767

Natural Product ID:	NPC100767
Common Name:	8-(4-Hydroxy-4-Methyl-3-Oxopentyl)-7-Methyl-3-Propan-2-Ylnaphthalene-1,2-Dione
IUPAC Name:	8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
Synonyms:
Molecular Formula:	C20H24O4
Standard InCHIKey:	VDYQVYQVQLEJQY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3
Canonical SMILES:	O=C(C(O)(C)C)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)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
NPO19148	Gouania tomentosa	Species	Gobiesocidae	Eukaryota	UNPD*
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	UNPD*
NPO21396	Spongia vermicularis	Species	Spongiidae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	4600	nM	12141863
NPT1179	Cell Line	MKN-28	Homo sapiens	IC50	=	300	nM	12141863
NPT515	Cell Line	SGC-7901	Homo sapiens	IC50	=	200	nM	12141863

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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 NPC100767 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	152
0.1-0.2	875
0.2-0.3	1428
0.3-0.4	4827
0.4-0.5	10681
0.5-0.6	9957
0.6-0.7	2545
0.7-0.8	343
0.8-0.85	56
0.85-0.9	22
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.744	Intermediate Similarity	NPC72667
0.7442	Intermediate Similarity	NPC474659
0.7442	Intermediate Similarity	NPC23894
0.7449	Intermediate Similarity	NPC300205
0.7451	Intermediate Similarity	NPC164526

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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 NPC100767 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	860
0.2-0.3	1126
0.3-0.4	2725
0.4-0.5	2598
0.5-0.6	1360
0.6-0.7	272
0.7-0.8	39
0.8-0.85	13
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6241	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.625	Remote Similarity	NPD3798	Phase 3
0.625	Remote Similarity	NPD4479	Discontinued
0.6276	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD1362	Clinical (unspecified phase)

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Structure

CID100767 OpenBabel06191715442D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10381845
ChEMBL	CHEMBL453563
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	0.9267
MLogP:	3.22
XLogP:	3.387
# Rotatable Bonds:	11
Polar Surface Area:	71.44
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	24

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