NPASS Natural Product

Natural Product: NPC294512

Natural Product ID:	NPC294512
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H38O13
Standard InCHIKey:	ZOEKVOBAKUWQID-IAXXPUDGSA-N
Standard InCHI:	InChI=1S/C33H38O13/c1-18(34)41-17-32-25(44-29(38)22-12-13-40-16-22)14-23-26(45-28(37)21-10-8-7-9-11-21)33(32,46-30(23,4)5)31(6,39)15-24(42-19(2)35)27(32)43-20(3)36/h7-13,16,23-27,39H,14-15,17H2,1-6H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1
Canonical SMILES:	CC(=O)OC[C@@]12[C@@H](OC(=O)c3cocc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)O)OC(=O)c1ccccc1
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
NPO26437	Maytenus jelskii	Species	Celastraceae	Eukaryota	fruits			PMID[21856049]

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Biological Activity

Activity Type	# Activity
Ki	1
Others	9

Activity Type	# Activity
Cell Line	2
Individual Protein	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	11.97		23993676
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	13.27		7411550
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ki	=	590	nM	25621853
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	70	%	18183025
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	7.51		12762803
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	4.5		18611050
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	13.21		25211032
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ratio IC50	=	58.13		25084548
NPT886	Cell Line	NIH3T3	Mus musculus	Activity	=	92.36	%	26227773
NPT886	Cell Line	NIH3T3	Mus musculus	Activity	=	87.84	%	4851320

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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 NPC294512 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	279
0.1-0.2	1064
0.2-0.3	2029
0.3-0.4	3772
0.4-0.5	7128
0.5-0.6	5856
0.6-0.7	4648
0.7-0.8	5634
0.8-0.85	380
0.85-0.9	81
0.9-0.95	14
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8261	Intermediate Similarity	NPC472568
0.8261	Intermediate Similarity	NPC96903
0.8261	Intermediate Similarity	NPC472571
0.8261	Intermediate Similarity	NPC472572
0.8261	Intermediate Similarity	NPC471104

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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 NPC294512 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	812
0.2-0.3	1549
0.3-0.4	2489
0.4-0.5	2250
0.5-0.6	1203
0.6-0.7	419
0.7-0.8	143
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6845	Remote Similarity	NPD4140	Approved
0.6845	Remote Similarity	NPD1240	Approved
0.6845	Remote Similarity	NPD4307	Phase 2
0.6852	Remote Similarity	NPD9717	Approved
0.6852	Remote Similarity	NPD1608	Approved

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Structure

NPC294512 OpenBabel07101719512D 46 50 0 0 1 0 0 0 0 0999 V2000 -3.8201 -4.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -5.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -3.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -3.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 0.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4245 -2.6957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1223 -0.7352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4245 0.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2734 -2.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2734 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -1.2253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2734 -1.2253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4245 -0.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6690 -3.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -3.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -4.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -3.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -3.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -2.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.7352 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 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 40 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 32 1 0 0 0 0 17 41 1 0 0 0 0 18 34 2 0 0 0 0 18 41 1 0 0 0 0 19 35 2 0 0 0 0 19 42 1 0 0 0 0 20 36 2 0 0 0 0 20 43 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 14 1 1 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 6 0 0 0 25 32 1 1 0 0 0 25 44 1 0 0 0 0 26 33 1 1 0 0 0 26 45 1 0 0 0 0 27 32 1 6 0 0 0 27 43 1 0 0 0 0 28 37 2 0 0 0 0 28 45 1 0 0 0 0 29 38 2 0 0 0 0 29 44 1 0 0 0 0 30 46 1 0 0 0 0 31 33 1 6 0 0 0 31 39 1 0 0 0 0 32 33 1 6 0 0 0 33 46 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	56642788
ChEMBL	CHEMBL1829397
ZINC

Physicochemical Properties

Molecular Weight:	642.23
ALogP:	-1.0852
MLogP:	3.66
XLogP:	4.579
# Rotatable Bonds:	20
Polar Surface Area:	174.1
# H-Bond Aceptor:	12
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	46

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