NPASS Natural Product

Natural Product: NPC44199

Natural Product ID:	NPC44199
Common Name:	Massarinin A
IUPAC Name:	3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde
Synonyms:
Molecular Formula:	C21H20O6
Standard InCHIKey:	MEPDGCUSJWFRRO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O6/c1-11-9-15(24)16(13(10-22)19(11)26-4)18(25)17-14(23)6-5-12-7-8-21(2,3)27-20(12)17/h5-10,23-24H,1-4H3
Canonical SMILES:	COc1c(C)cc(c(c1C=O)C(=O)c1c(O)ccc2c1OC(C)(C)C=C2)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	Collection Location	Collection Time	Reference
NPO32853	massarina tunicata	Species	Massarinaceae	Eukaryota				PMID[12542349]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	7	mm	15711537
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	17	mm	15711537

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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 NPC44199 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	301
0.1-0.2	1284
0.2-0.3	2246
0.3-0.4	5895
0.4-0.5	7374
0.5-0.6	2565
0.6-0.7	3995
0.7-0.8	4377
0.8-0.85	2021
0.85-0.9	779
0.9-0.95	51
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.875	High Similarity	NPC228785
0.875	High Similarity	NPC186325
0.875	High Similarity	NPC471976
0.875	High Similarity	NPC284495
0.875	High Similarity	NPC476980

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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 NPC44199 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	938
0.2-0.3	1479
0.3-0.4	2530
0.4-0.5	1994
0.5-0.6	1171
0.6-0.7	497
0.7-0.8	185
0.8-0.85	33
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7095	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD7228	Approved
0.7102	Intermediate Similarity	NPD7199	Phase 2
0.7105	Intermediate Similarity	NPD5691	Approved
0.7117	Intermediate Similarity	NPD4476	Approved

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Structure

NPC44199 OpenBabel07101718182D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.8601 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -1.4500 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 11 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10044532
ChEMBL	CHEMBL451710
ZINC

Physicochemical Properties

Molecular Weight:	368.13
ALogP:	0.1212
MLogP:	3.11
XLogP:	3.099
# Rotatable Bonds:	10
Polar Surface Area:	93.06
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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