NPASS Natural Product

Natural Product: NPC40833

Natural Product ID:	NPC40833
Common Name:	(2S)-2'-Hydroxydemethoxymatteucinol
IUPAC Name:	(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Synonyms:	(2S)-2'-Hydroxydemethoxymatteucinol
Molecular Formula:	C17H16O5
Standard InCHIKey:	WOGYXYDORXIAGE-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
Canonical SMILES:	Oc1ccccc1[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
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
NPO11078	Tricholoma matsutake	Species	Tricholomataceae	Eukaryota		TCMID*
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota		UNPD*
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota		TCMID*
NPO1896	Proteus penneri	Species	Morganellaceae	Bacteria		UNPD*
NPO20898	Agaricus bisporus	Species	Agaricaceae	Eukaryota		TCMID*
NPO25983	Pisonia aculeata	Species	Nyctaginaceae	Eukaryota		PMID[21542597]
NPO25983	Pisonia aculeata	Species	Nyctaginaceae	Eukaryota	Stems	PMID[21542597]
NPO25983	Pisonia aculeata	Species	Nyctaginaceae	Eukaryota	Root	PMID[21542597]
NPO26657	Conocephalum conicum	Species	Conocephalaceae	Eukaryota		TCMID*
NPO27945	Cancrinia discoidea	Species	Asteraceae	Eukaryota		UNPD*

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	20	ug/ml	21542597

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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 NPC40833 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	237
0.1-0.2	1125
0.2-0.3	2123
0.3-0.4	5471
0.4-0.5	7859
0.5-0.6	2571
0.6-0.7	3960
0.7-0.8	3943
0.8-0.85	1612
0.85-0.9	1177
0.9-0.95	604
0.95-1	207

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Similarity Score	Similarity Level	Natural Product ID
0.9507	High Similarity	NPC145467
0.9507	High Similarity	NPC122894
0.951	High Similarity	NPC472633
0.9562	High Similarity	NPC99333
0.9562	High Similarity	NPC329225

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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 NPC40833 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	890
0.2-0.3	1360
0.3-0.4	2322
0.4-0.5	2209
0.5-0.6	1288
0.6-0.7	581
0.7-0.8	184
0.8-0.85	46
0.85-0.9	17
0.9-0.95	11
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7203	Intermediate Similarity	NPD1894	Discontinued
0.7209	Intermediate Similarity	NPD3823	Discontinued
0.7222	Intermediate Similarity	NPD17	Approved
0.7226	Intermediate Similarity	NPD6004	Phase 3
0.7226	Intermediate Similarity	NPD6002	Phase 3

Showing 1 to 5 of 200 entries

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Structure

CID40833 OpenBabel06191715372D 22 24 0 0 1 0 0 0 0 0999 V2000 3.4641 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 -2.5981 -1.5000 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 -1.7321 -1.0000 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 -0.8660 1.5000 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 1.7321 -0.0000 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 -2.5981 0.5000 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 -0.8660 0.5000 0.0000 C 0 0 1 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 1.7321 2.0000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 10 1 6 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	157103
ChEMBL	CHEMBL1802147
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-0.5304
MLogP:	2.78
XLogP:	1.332
# Rotatable Bonds:	6
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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