NPASS Natural Product

Natural Product: NPC147030

Natural Product ID:	NPC147030
Common Name:	5,10-Dimethoxy-2,2-Dimethylpyrano[3,2-G]Chromen-8-One
IUPAC Name:	5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Synonyms:
Molecular Formula:	C16H16O5
Standard InCHIKey:	QZUNAFWZEXJWGD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3
Canonical SMILES:	COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(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	Reference
NPO10628	Boswellia papyrifera	Species	Burseraceae	Eukaryota	UNPD*
NPO10840	Cestrum laevigatum	Species	Solanaceae	Eukaryota	UNPD*
NPO11217	Lupinus argenteus	Species	Fabaceae	Eukaryota	UNPD*
NPO14155	Solanum pennellii	Species	Solanaceae	Eukaryota	UNPD*
NPO24771	Boenninghausenia albiflora	Species	Rutaceae	Eukaryota	TCM_Taiwan*
NPO9439	Ulmus pumila	Species	Ulmaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Ki	6

Activity Type	# Activity
Individual Protein	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	49300	nM	22892213
NPT3101	Individual Protein	Carbonic anhydrase XIII	Homo sapiens	Ki	>	100000	nM	22892213
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	9210	nM	22892213
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	860	nM	22892213
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	8350	nM	22892213
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	9310	nM	22892213

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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 NPC147030 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	270
0.1-0.2	1303
0.2-0.3	3270
0.3-0.4	7894
0.4-0.5	5235
0.5-0.6	3446
0.6-0.7	5909
0.7-0.8	3272
0.8-0.85	178
0.85-0.9	94
0.9-0.95	15
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8219	Intermediate Similarity	NPC476347
0.8222	Intermediate Similarity	NPC244364
0.8227	Intermediate Similarity	NPC225106
0.8227	Intermediate Similarity	NPC294456
0.8227	Intermediate Similarity	NPC474886

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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 NPC147030 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	965
0.2-0.3	2038
0.3-0.4	2826
0.4-0.5	1633
0.5-0.6	963
0.6-0.7	381
0.7-0.8	69
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6558	Remote Similarity	NPD6111	Discontinued
0.6562	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD3146	Approved
0.6564	Remote Similarity	NPD4675	Approved
0.6564	Remote Similarity	NPD4678	Approved

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Structure

CID147030 OpenBabel06191715522D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8320 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 3.4641 -2.0000 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 0.0000 -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 -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 4.3301 -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 2.5981 -0.5000 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 1.7321 0.0000 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 5.1962 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 1.7321 1.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	155148
ChEMBL	CHEMBL2334350
ZINC

Physicochemical Properties

Molecular Weight:	288.10
ALogP:	1.0742
MLogP:	2.67
XLogP:	2.044
# Rotatable Bonds:	6
Polar Surface Area:	53.99
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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