NPASS Natural Product

Natural Product: NPC99441

Natural Product ID:	NPC99441
Common Name:	Methyl Haematommate
IUPAC Name:	methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Synonyms:	Methyl Beta-Orcinol Carboxylate; Methyl Haematommate
Molecular Formula:	C10H10O5
Standard InCHIKey:	PXFMUVDLJWXOQM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
Canonical SMILES:	COC(=O)c1c(C)cc(c(c1O)C=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13015	Pilosella officinarum	Species	Asteraceae	Eukaryota	UNPD*
NPO13590	Diploicia canescens	Species	Caliciaceae	Eukaryota	PMID[19919064]
NPO17423	Solanum coccineum	Species	Solanaceae	Eukaryota	UNPD*
NPO18807	Coffea pseudozanguebariae	Species	Rubiaceae	Eukaryota	UNPD*
NPO1921	Alectoria vivens	Species	Parmeliaceae	Eukaryota	TCMID*
NPO19943	Fleischmannia hymenophylla	Species	Asteraceae	Eukaryota	UNPD*
NPO20304	Astragalus pectinatus	Species	Fabaceae	Eukaryota	UNPD*
NPO20689	Roystonea regia	Species	Arecaceae	Eukaryota	UNPD*
NPO22010	Dasyscyphus nidulus	Species	Hyaloscyphaceae	Eukaryota	UNPD*
NPO22322	Parmotrema tinctorium	Species	Parmeliaceae	Eukaryota	PMID[11076561]

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Biological Activity

Activity Type	# Activity
AC50	1
ED50	6
IC50	7
Others	18
Potency	7

Activity Type	# Activity
Cell Line	2
Individual Protein	5
Organism	28
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		651.3	nM	PubChem BioAssay data set
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	IC50	=	29000	nM	11076561
NPT117	Organism	Echinochloa crus-galli	Echinochloa crus-galli	IC50	=	17000	nM	11076561
NPT159	Individual Protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency		31622.8	nM	PubChem BioAssay data set
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	200000	nM	19362837
NPT2	Others	Unspecified		AC50	>	420000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		32642.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5173.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3162.3	nM	PubChem BioAssay data set
NPT2701	Organism	Pythium debaryanum	Pythium debaryanum	ED50	=	88.2	ug/ml	21351753

Showing 1 to 10 of 39 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 NPC99441 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	238
0.1-0.2	1190
0.2-0.3	2441
0.3-0.4	5255
0.4-0.5	7971
0.5-0.6	2978
0.6-0.7	5492
0.7-0.8	4500
0.8-0.85	610
0.85-0.9	164
0.9-0.95	47
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8523	High Similarity	NPC205766
0.8523	High Similarity	NPC202595
0.8523	High Similarity	NPC470568
0.8523	High Similarity	NPC179178
0.8523	High Similarity	NPC325983

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 NPC99441 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	943
0.2-0.3	1699
0.3-0.4	2599
0.4-0.5	2003
0.5-0.6	1150
0.6-0.7	377
0.7-0.8	115
0.8-0.85	10
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6752	Remote Similarity	NPD4476	Approved
0.6755	Remote Similarity	NPD5736	Approved
0.6757	Remote Similarity	NPD6776	Approved
0.6757	Remote Similarity	NPD3972	Approved
0.6757	Remote Similarity	NPD6778	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	591773
ChEMBL	CHEMBL470649
ZINC

Physicochemical Properties

Molecular Weight:	210.05
ALogP:	-0.4598
MLogP:	2.01
XLogP:	2.243
# Rotatable Bonds:	7
Polar Surface Area:	83.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	15

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