NPASS Natural Product

Natural Product: NPC325720

Natural Product ID:	NPC325720
Common Name:	Ananolignan E
IUPAC Name:
Synonyms:	Ananolignan E
Molecular Formula:	C25H30O9
Standard InCHIKey:	PPTXQFNYNVVYPV-HBJRXTQZSA-N
Standard InCHI:	InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-16(28-4)22(29-5)24(30-6)19(15)18-14(20(11)27)8-17-23(25(18)31-7)33-10-32-17/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21-/m1/s1
Canonical SMILES:	COc1cc2[C@H](OC(=O)C)[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)O
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
NPO27599	Kadsura ananosma	Species	Schisandraceae	Eukaryota	Seeds			PMID[21381710]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	62	%	21381710
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	56.3	%	21381710

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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 NPC325720 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	242
0.1-0.2	1045
0.2-0.3	2356
0.3-0.4	5136
0.4-0.5	7549
0.5-0.6	3484
0.6-0.7	5251
0.7-0.8	4780
0.8-0.85	754
0.85-0.9	206
0.9-0.95	66
0.95-1	20

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Similarity Score	Similarity Level	Natural Product ID
0.8649	High Similarity	NPC18211
0.8654	High Similarity	NPC474770
0.8658	High Similarity	NPC190714
0.8658	High Similarity	NPC99515
0.8662	High Similarity	NPC261812

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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 NPC325720 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	834
0.2-0.3	1663
0.3-0.4	2687
0.4-0.5	1921
0.5-0.6	1093
0.6-0.7	592
0.7-0.8	122
0.8-0.85	7
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6824	Remote Similarity	NPD5536	Phase 2
0.6829	Remote Similarity	NPD6666	Approved
0.6829	Remote Similarity	NPD6667	Approved
0.6829	Remote Similarity	NPD7124	Phase 2
0.6832	Remote Similarity	NPD2029	Clinical (unspecified phase)

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Structure

CID325720 OpenBabel06191716182D 34 37 0 0 1 0 0 0 0 0999 V2000 4.5281 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 -3.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -2.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 1.9127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8359 1.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4651 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.9127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8359 0.2932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2164 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 2.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -2.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5351 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 5.7124 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 1 1 6 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 2 1 6 0 0 0 12 21 1 0 0 0 0 13 26 2 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 24 2 0 0 0 0 20 27 1 6 0 0 0 21 34 1 1 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53355342
ChEMBL	CHEMBL1782113
ZINC

Physicochemical Properties

Molecular Weight:	474.19
ALogP:	-0.8854
MLogP:	3.22
XLogP:	1.897
# Rotatable Bonds:	14
Polar Surface Area:	101.91
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	34

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