NPASS Natural Product

Natural Product: NPC470570

Natural Product ID:	NPC470570
Common Name:	(-)-Averantin-1'-Butyl Ether
IUPAC Name:	2-[(1S)-1-butoxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
Synonyms:
Molecular Formula:	C24H28O7
Standard InCHIKey:	HSMFYICJNKZPHP-SFHVURJKSA-N
Standard InCHI:	InChI=1S/C24H28O7/c1-3-5-7-8-18(31-9-6-4-2)21-17(27)12-15-20(24(21)30)23(29)19-14(22(15)28)10-13(25)11-16(19)26/h10-12,18,25-27,30H,3-9H2,1-2H3/t18-/m0/s1
Canonical SMILES:	CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)OCCCC
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
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota				PMID[22703109]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	47190	nM	18197599
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	50000	nM	17958396
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	40470	nM	10924160

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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 NPC470570 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	264
0.1-0.2	1166
0.2-0.3	2018
0.3-0.4	4544
0.4-0.5	7973
0.5-0.6	3689
0.6-0.7	4461
0.7-0.8	4330
0.8-0.85	1825
0.85-0.9	554
0.9-0.95	56
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.871	High Similarity	NPC84571
0.8716	High Similarity	NPC469764
0.8716	High Similarity	NPC476055
0.8716	High Similarity	NPC28632
0.8725	High Similarity	NPC125801

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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 NPC470570 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	917
0.2-0.3	1410
0.3-0.4	2462
0.4-0.5	2199
0.5-0.6	1240
0.6-0.7	446
0.7-0.8	169
0.8-0.85	31
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7011	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD3268	Approved
0.7013	Intermediate Similarity	NPD411	Approved
0.7013	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7199	Phase 2

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Structure

NPC470570 OpenBabel07101718332D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -3.4641 -2.0000 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 1.0000 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 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 -0.0000 -2.0000 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 2.5981 -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 3.4641 -0.0000 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 -1.7321 -0.0000 0.0000 C 0 0 1 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 0.8660 -0.5000 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 1.7321 -2.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 8 1 1 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70688904
ChEMBL	CHEMBL2071291
ZINC

Physicochemical Properties

Molecular Weight:	428.18
ALogP:	-4.1871
MLogP:	3.33
XLogP:	2.752
# Rotatable Bonds:	15
Polar Surface Area:	124.29
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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