NPASS Natural Product

Natural Product: NPC469419

Natural Product ID:	NPC469419
Common Name:	Paeonidanin C
IUPAC Name:
Synonyms:	paeonidanin C
Molecular Formula:	C31H34O13
Standard InCHIKey:	PBDROKLULCIDPL-WNKDLFHOSA-N
Standard InCHI:	InChI=1S/C31H34O13/c1-29-13-20(33)19-12-31(29,30(19,28(39-2)44-29)15-41-26(38)17-8-10-18(32)11-9-17)43-27-24(36)23(35)22(34)21(42-27)14-40-25(37)16-6-4-3-5-7-16/h3-11,19,21-24,27-28,32,34-36H,12-15H2,1-2H3/t19-,21-,22-,23+,24-,27+,28+,29+,30+,31-/m1/s1
Canonical SMILES:	CO[C@H]1O[C@@]2([C@]3([C@@]1(COC(=O)c1ccc(cc1)O)[C@H](C3)C(=O)C2)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)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
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota	roots			PMID[19691309]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	4

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	106.5	%	12880316
NPT848	Cell Line	N9	Homo sapiens	IC50	>	100000	nM	24871162
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	111	%	18070958
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	80.3	%	19589625
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	94.3	%	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 NPC469419 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	269
0.1-0.2	987
0.2-0.3	1910
0.3-0.4	3233
0.4-0.5	5947
0.5-0.6	6574
0.6-0.7	5224
0.7-0.8	6023
0.8-0.85	648
0.85-0.9	59
0.9-0.95	9
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8284	Intermediate Similarity	NPC278329
0.8293	Intermediate Similarity	NPC132599
0.8293	Intermediate Similarity	NPC228204
0.8293	Intermediate Similarity	NPC26033
0.8293	Intermediate Similarity	NPC114410

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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 NPC469419 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	762
0.2-0.3	1495
0.3-0.4	2477
0.4-0.5	2272
0.5-0.6	1294
0.6-0.7	420
0.7-0.8	157
0.8-0.85	7
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
0.6805	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD6785	Approved
0.6806	Remote Similarity	NPD6784	Approved
0.6807	Remote Similarity	NPD2313	Discontinued
0.6818	Remote Similarity	NPD920	Approved

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Structure

NPC469419 OpenBabel07101719402D 44 49 0 0 1 0 0 0 0 0999 V2000 2.0396 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 3.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -2.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -3.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -3.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5329 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -1.3419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3785 -2.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7831 -3.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7896 -2.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7733 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -2.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5645 -1.4448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3349 -0.4671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3719 -4.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -3.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 1.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -0.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -2.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 0.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -1.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -1.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 39 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 7 2 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 20 1 0 0 0 0 13 29 1 0 0 0 0 14 40 1 0 0 0 0 15 30 1 0 0 0 0 15 41 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 1 0 0 0 20 33 2 0 0 0 0 21 14 1 6 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 1 0 0 0 23 24 1 0 0 0 0 23 35 1 6 0 0 0 24 27 1 0 0 0 0 24 36 1 1 0 0 0 25 37 2 0 0 0 0 25 40 1 0 0 0 0 26 38 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 6 0 0 0 28 30 1 6 0 0 0 28 39 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 1 0 0 0 29 44 1 0 0 0 0 30 31 1 1 0 0 0 31 43 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46883513
ChEMBL	CHEMBL1078414
ZINC

Physicochemical Properties

Molecular Weight:	614.20
ALogP:	-3.2629
MLogP:	3.44
XLogP:	2.347
# Rotatable Bonds:	17
Polar Surface Area:	187.51
# H-Bond Aceptor:	12
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	44

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