NPASS Natural Product

Natural Product: NPC192687

Natural Product ID:	NPC192687
Common Name:	5-O-Methyllatifolin
IUPAC Name:	2-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol
Synonyms:
Molecular Formula:	C18H20O4
Standard InCHIKey:	NKFNPUQSPATHPN-GFCCVEGCSA-N
Standard InCHI:	InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1
Canonical SMILES:	C=C[C@H](c1ccccc1O)c1cc(OC)c(cc1OC)OC
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
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood			PMID[23743282]
NPO22420	Lignum dalbergiae odoriferae rosewood	NA	NA	NA				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	8

Activity Type	# Activity
Organism	8
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	74000	nM	23743282
NPT487	Organism	Cladosporium cladosporioides	Cladosporium cladosporioides	Activity	=	29.2	mm	19499920
NPT834	Organism	Trametes versicolor	Trametes versicolor	Inhibition	=	13.2	%	19499920
NPT834	Organism	Trametes versicolor	Trametes versicolor	Activity	=	62.3	mm	19499920
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Ratio	=	3.25		19499920
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Ratio	=	1.13		19499920
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	Activity	=	1.29	ug	19499920
NPT922	Organism	Fomitopsis palustris	Fomitopsis palustris	Inhibition	=	-0.5	%	19499920
NPT922	Organism	Fomitopsis palustris	Fomitopsis palustris	Activity	=	52.3	mm	19499920

Showing 1 to 9 of 9 entries

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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 NPC192687 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	276
0.1-0.2	1205
0.2-0.3	2601
0.3-0.4	7710
0.4-0.5	5555
0.5-0.6	2425
0.6-0.7	4588
0.7-0.8	4952
0.8-0.85	857
0.85-0.9	488
0.9-0.95	215
0.95-1	17

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Similarity Score	Similarity Level	Natural Product ID
0.9024	High Similarity	NPC254625
0.9024	High Similarity	NPC475961
0.903	High Similarity	NPC184797
0.903	High Similarity	NPC309124
0.9037	High Similarity	NPC175838

Showing 1 to 5 of 200 entries

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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 NPC192687 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	270
0.1-0.2	930
0.2-0.3	1514
0.3-0.4	2725
0.4-0.5	1810
0.5-0.6	1009
0.6-0.7	706
0.7-0.8	178
0.8-0.85	12
0.85-0.9	6
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6993	Remote Similarity	NPD6799	Approved
0.6993	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3926	Phase 2
0.7	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7075	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID192687 OpenBabel06191715582D 22 23 0 0 1 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 0.0000 3.0000 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 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -5.1962 1.0000 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 0.0000 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 2 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 -1.7321 1.0000 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 -0.8660 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 5 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	340212
ChEMBL	CHEMBL2397759
ZINC

Physicochemical Properties

Molecular Weight:	300.14
ALogP:	0.0903
MLogP:	3
XLogP:	3.741
# Rotatable Bonds:	10
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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