NPASS Natural Product

Natural Product: NPC473766

Natural Product ID:	NPC473766
Common Name:	n.a.
IUPAC Name:
Synonyms:	21-Acetylgedunin
Molecular Formula:	C30H36O8
Standard InCHIKey:	DWKWCVXACCMPGW-KCOSXCBVSA-N
Standard InCHI:	InChI=1S/C30H36O8/c1-15(31)22-17(10-13-35-22)23-28(6)12-8-18-27(5)11-9-20(33)26(3,4)19(27)14-21(36-16(2)32)29(18,7)30(28)24(38-30)25(34)37-23/h9-11,13,18-19,21,23-24H,8,12,14H2,1-7H3/t18-,19+,21-,23+,24-,27-,28+,29+,30-/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC3)C)c1ccoc1C(=O)C)(C)C=CC(=O)C2(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
NPO20413	Meliaceae spp.	Species	Meliaceae	Eukaryota				PMID[9134742]

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Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Cell Line	2
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	51.3	%	DrugMatrix in vitro pharmacology data
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	29.38	%	22546674
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.039	ug/ml	17562800
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.133	ug/ml	18183025
NPT91	Cell Line	KB	Homo sapiens	Activity	=	31	%	PubChem BioAssay data set
NPT91	Cell Line	KB	Homo sapiens	IC50	=	9.4	ug/ml	19110424

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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 NPC473766 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	330
0.1-0.2	1171
0.2-0.3	2114
0.3-0.4	4196
0.4-0.5	7132
0.5-0.6	6138
0.6-0.7	5579
0.7-0.8	3835
0.8-0.85	233
0.85-0.9	101
0.9-0.95	56
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8364	Intermediate Similarity	NPC472776
0.8364	Intermediate Similarity	NPC472778
0.8383	Intermediate Similarity	NPC472669
0.8383	Intermediate Similarity	NPC198047
0.8387	Intermediate Similarity	NPC476943

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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 NPC473766 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	899
0.2-0.3	1621
0.3-0.4	2689
0.4-0.5	2078
0.5-0.6	1081
0.6-0.7	381
0.7-0.8	90
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6649	Remote Similarity	NPD2968	Approved
0.6667	Remote Similarity	NPD1608	Approved
0.6667	Remote Similarity	NPD2309	Approved
0.6667	Remote Similarity	NPD7497	Discontinued
0.6667	Remote Similarity	NPD2354	Approved

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Structure

NPC473766 OpenBabel07101719132D 38 43 0 0 1 0 0 0 0 0999 V2000 -3.7551 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -3.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6927 -1.9545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5390 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2782 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8463 0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6927 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -2.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6927 -0.9773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8463 -0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4108 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -3.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 1.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -1.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 0.4886 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 31 2 0 0 0 0 16 32 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 27 1 1 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 1 0 0 0 20 26 1 0 0 0 0 20 33 2 0 0 0 0 21 29 1 6 0 0 0 21 36 1 0 0 0 0 22 35 1 0 0 0 0 23 28 1 6 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 24 38 1 0 0 0 0 25 34 2 0 0 0 0 25 37 1 0 0 0 0 27 5 1 1 0 0 0 28 30 1 6 0 0 0 29 30 1 6 0 0 0 30 38 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10506255
ChEMBL	CHEMBL451271
ZINC

Physicochemical Properties

Molecular Weight:	524.24
ALogP:	0.8627
MLogP:	3.88
XLogP:	3.526
# Rotatable Bonds:	11
Polar Surface Area:	112.41
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	38

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