NPASS Natural Product

Natural Product: NPC164299

Natural Product ID:	NPC164299
Common Name:	5-Methoxy-(3'',4''-Dihydro-3'',4''-Diacetoxy)-2'',2''-Dimethylpyrano-(7,8:5'',6'')-Flavone
IUPAC Name:	[(9R,10S)-9-acetyloxy-5-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl] acetate
Synonyms:
Molecular Formula:	C25H24O8
Standard InCHIKey:	WFAOFDKMYNXISN-BJKOFHAPSA-N
Standard InCHI:	InChI=1S/C25H24O8/c1-13(26)30-23-21-19(33-25(3,4)24(23)31-14(2)27)12-18(29-5)20-16(28)11-17(32-22(20)21)15-9-7-6-8-10-15/h6-12,23-24H,1-5H3/t23-,24+/m0/s1
Canonical SMILES:	COc1cc2OC(C)(C)[C@@H]([C@H](c2c2c1c(=O)cc(o2)c1ccccc1)OC(=O)C)OC(=O)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
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	Stem barks	Indonesia	1999-SEP	PMID[14510596]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	>	10	ug/ml	316462

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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 NPC164299 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	297
0.1-0.2	1159
0.2-0.3	2253
0.3-0.4	5331
0.4-0.5	7511
0.5-0.6	3259
0.6-0.7	3918
0.7-0.8	3970
0.8-0.85	2094
0.85-0.9	968
0.9-0.95	127
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8912	High Similarity	NPC177354
0.8912	High Similarity	NPC66515
0.8912	High Similarity	NPC37496
0.8912	High Similarity	NPC1089
0.8912	High Similarity	NPC296917

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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 NPC164299 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	300
0.1-0.2	874
0.2-0.3	1482
0.3-0.4	2497
0.4-0.5	2080
0.5-0.6	1197
0.6-0.7	489
0.7-0.8	182
0.8-0.85	36
0.85-0.9	19
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7126	Intermediate Similarity	NPD6386	Approved
0.7127	Intermediate Similarity	NPD4287	Approved
0.7128	Intermediate Similarity	NPD7696	Phase 3
0.7128	Intermediate Similarity	NPD7697	Approved
0.7128	Intermediate Similarity	NPD7698	Approved

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Structure

NPC164299 OpenBabel07101718312D 33 36 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 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 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 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 26 2 0 0 0 0 13 30 1 0 0 0 0 14 27 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11080904
ChEMBL	CHEMBL453813
ZINC

Physicochemical Properties

Molecular Weight:	452.15
ALogP:	-0.3786
MLogP:	3.33
XLogP:	4.693
# Rotatable Bonds:	11
Polar Surface Area:	97.36
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	33

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