NPASS Natural Product

Natural Product: NPC470723

Natural Product ID:	NPC470723
Common Name:	1-Isopropyl-6-Methoxy-4,7-Dimethyl-1,2-Dihydronaphthalene
IUPAC Name:	6-methoxy-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Synonyms:
Molecular Formula:	C16H22O
Standard InCHIKey:	XHBAPJXNKHAQEE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H22O/c1-10(2)13-7-6-11(3)14-9-16(17-5)12(4)8-15(13)14/h6,8-10,13H,7H2,1-5H3
Canonical SMILES:	COc1cc2C(=CCC(c2cc1C)C(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	Isolation Part	Collection Location	Collection Time	Reference
NPO32770	sterculia tavia	Species	Malvaceae	Eukaryota		Madagascar Rain Forest		PMID[23149304]

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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
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	50000	nM	19403210

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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 NPC470723 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	353
0.1-0.2	1388
0.2-0.3	2637
0.3-0.4	8256
0.4-0.5	4941
0.5-0.6	5316
0.6-0.7	6409
0.7-0.8	1490
0.8-0.85	81
0.85-0.9	14
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7769	Intermediate Similarity	NPC344161
0.7778	Intermediate Similarity	NPC149008
0.7778	Intermediate Similarity	NPC283114
0.7778	Intermediate Similarity	NPC263753
0.7778	Intermediate Similarity	NPC207702

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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 NPC470723 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	1078
0.2-0.3	1173
0.3-0.4	2723
0.4-0.5	1966
0.5-0.6	1123
0.6-0.7	600
0.7-0.8	141
0.8-0.85	7
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
0.6846	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD2983	Phase 2
0.6846	Remote Similarity	NPD6542	Approved
0.6846	Remote Similarity	NPD6582	Phase 2
0.6846	Remote Similarity	NPD3676	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	71405008
ChEMBL	CHEMBL2206798
ZINC

Physicochemical Properties

Molecular Weight:	230.17
ALogP:	2.1054
MLogP:	3.11
XLogP:	5.616
# Rotatable Bonds:	7
Polar Surface Area:	9.23
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	17

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