NPASS Natural Product

Natural Product: NPC96024

Natural Product ID:	NPC96024
Common Name:	Demethylmultiorthoquinone
IUPAC Name:	6-hydroxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione
Synonyms:	Demethylmultiorthoquinone
Molecular Formula:	C19H18O3
Standard InCHIKey:	OVYJWDSHGYTZSE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H18O3/c1-9(2)14-7-12-5-6-13-10(3)11(4)16(20)8-15(13)17(12)19(22)18(14)21/h5-9,20H,1-4H3
Canonical SMILES:	CC(C1=Cc2ccc3c(c2C(=O)C1=O)cc(c(c3C)C)O)C
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
NPO21169	Salvia blepharochlaena	Species	Lamiaceae	Eukaryota	roots	PMID[11325249]
NPO29303	Salvia multicaulis	Species	Lamiaceae	Eukaryota		PMID[9428161]
NPO29303	Salvia multicaulis	Species	Lamiaceae	Eukaryota	Root	PMID[9428161]

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Biological Activity

Activity Type	# Activity
MIC	2
Others	1

Activity Type	# Activity
Organism	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.6	ug/ml	9428161
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	>	7	mm	9428161
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.2	ug/ml	9428161

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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 NPC96024 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	229
0.1-0.2	1216
0.2-0.3	2015
0.3-0.4	5179
0.4-0.5	7725
0.5-0.6	4295
0.6-0.7	6566
0.7-0.8	3156
0.8-0.85	387
0.85-0.9	95
0.9-0.95	21
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC162939
0.8333	Intermediate Similarity	NPC474890
0.8333	Intermediate Similarity	NPC161943
0.8345	Intermediate Similarity	NPC477275
0.8345	Intermediate Similarity	NPC305845

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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 NPC96024 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	1002
0.2-0.3	993
0.3-0.4	2301
0.4-0.5	2468
0.5-0.6	1400
0.6-0.7	585
0.7-0.8	126
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6759	Remote Similarity	NPD5156	Approved
0.6759	Remote Similarity	NPD5155	Approved
0.6763	Remote Similarity	NPD4589	Approved
0.6765	Remote Similarity	NPD3317	Approved
0.6786	Remote Similarity	NPD6559	Discontinued

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Structure

CID96024 OpenBabel06191715432D 22 24 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -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 1.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -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 -2.5981 1.5000 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 -2.5981 2.5000 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 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	467785
ChEMBL	CHEMBL449749
ZINC

Physicochemical Properties

Molecular Weight:	294.13
ALogP:	1.1412
MLogP:	3.22
XLogP:	4.117
# Rotatable Bonds:	6
Polar Surface Area:	54.37
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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