NPASS Natural Product

Natural Product: NPC477530

Natural Product ID:	NPC477530
Common Name:	Mundulone
IUPAC Name:	3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Synonyms:	Mundulone
Molecular Formula:	C26H26O6
Standard InCHIKey:	KJTDZAHLWHEULN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3
Canonical SMILES:	COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C(C1)O)(C)C)(C)C
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
NPO10386	Mundulea chapelieri	Species	Fabaceae	Eukaryota	bark	an elevation of 850 m (17�17�25�?'S; 48�40�30�?� E), Toamasina, Madagascar	2002-JAN	PMID[15043430]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2
Potency	26

Activity Type	# Activity
Cell Line	1
Individual Protein	19
Others	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency		3981.1	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	13	ug/ml	15043430
NPT2	Others	Unspecified		Potency	=	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	70.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		20.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		46.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set

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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 NPC477530 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	285
0.1-0.2	1079
0.2-0.3	2204
0.3-0.4	5165
0.4-0.5	7526
0.5-0.6	3449
0.6-0.7	3881
0.7-0.8	3837
0.8-0.85	1885
0.85-0.9	1317
0.9-0.95	250
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.906	High Similarity	NPC38219
0.906	High Similarity	NPC310130
0.906	High Similarity	NPC221432
0.906	High Similarity	NPC475705
0.906	High Similarity	NPC175504

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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 NPC477530 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	297
0.1-0.2	827
0.2-0.3	1521
0.3-0.4	2516
0.4-0.5	2112
0.5-0.6	1173
0.6-0.7	477
0.7-0.8	182
0.8-0.85	30
0.85-0.9	24
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7176	Intermediate Similarity	NPD37	Approved
0.7178	Intermediate Similarity	NPD2654	Approved
0.7178	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD8285	Discontinued
0.7188	Intermediate Similarity	NPD4537	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	4587968
ChEMBL	CHEMBL465339
ZINC

Physicochemical Properties

Molecular Weight:	434.17
ALogP:	0.181
MLogP:	3.66
XLogP:	3.992
# Rotatable Bonds:	8
Polar Surface Area:	74.22
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	32

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