NPASS Natural Product

Natural Product: NPC62336

Natural Product ID:	NPC62336
Common Name:	Argutosine B
IUPAC Name:	(3S,4aR,5S)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
Synonyms:	Argutosine B
Molecular Formula:	C15H22O2
Standard InCHIKey:	FPGPQYSZUYXEAO-YWPYICTPSA-N
Standard InCHI:	InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3/t11-,12+,15+/m0/s1
Canonical SMILES:	C[C@@]12C[C@@H](CC(=O)C2=CCC[C@@H]1C)C(=C)CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21937	Incarvillea arguta	Species	Bignoniaceae	Eukaryota				PMID[22620677]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	5700	nM	24035096
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	15200	nM	21761866
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	34100	nM	21761866
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	15600	nM	11277748
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	13500	nM	24387703

Showing 1 to 5 of 5 entries

Previous1Next

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 NPC62336 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	90
0.1-0.2	647
0.2-0.3	3119
0.3-0.4	8376
0.4-0.5	8586
0.5-0.6	5012
0.6-0.7	3527
0.7-0.8	1342
0.8-0.85	147
0.85-0.9	37
0.9-0.95	5
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7976	Intermediate Similarity	NPC132228
0.7976	Intermediate Similarity	NPC86316
0.7976	Intermediate Similarity	NPC255174
0.7976	Intermediate Similarity	NPC106416
0.7976	Intermediate Similarity	NPC6185

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC62336 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	1194
0.2-0.3	3710
0.3-0.4	2760
0.4-0.5	859
0.5-0.6	219
0.6-0.7	219
0.7-0.8	77
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6437	Remote Similarity	NPD4756	Discovery
0.6444	Remote Similarity	NPD4269	Approved
0.6444	Remote Similarity	NPD4270	Approved
0.6452	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD5290	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	46930873
ChEMBL	CHEMBL2062971
ZINC

Physicochemical Properties

Molecular Weight:	234.16
ALogP:	1.0383
MLogP:	2.89
XLogP:	2.203
# Rotatable Bonds:	5
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs