NPASS Natural Product

Natural Product: NPC126061

Natural Product ID:	NPC126061
Common Name:	Haterumadioxin A
IUPAC Name:	2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetic acid
Synonyms:	Haterumadioxin A
Molecular Formula:	C18H30O4
Standard InCHIKey:	ZQUICPBUMISQIC-MCRIOUDWSA-N
Standard InCHI:	InChI=1S/C18H30O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,13-14,16H,5-8,11-12H2,1-4H3,(H,19,20)/b10-9+/t14-,16-,18+/m0/s1
Canonical SMILES:	CC/C=C/[C@@H](C[C@@]1(CC)OO[C@H](C(=C1)CC)CC(=O)O)CC
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
NPO4331	Plakortis lita	Species	Plakinidae	Eukaryota		Okinawan		PMID[11277756]

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Biological Activity

Activity Type	# Activity
GI50	39
IC50	2

Activity Type	# Activity
Cell Line	35
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1097	Cell Line	MKN-45	Homo sapiens	GI50	=	2041.74	nM	18285482
NPT1179	Cell Line	MKN-28	Homo sapiens	GI50	=	2238.72	nM	18285482
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	1949.84	nM	Open TG-GATES in vivo data: Biochemistry
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	=	1995.26	nM	18285482
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	1698.24	nM	Open TG-GATES in vivo data: Biochemistry
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.011	ug/ml	24864039
NPT2	Others	Unspecified		GI50	=	1778.28	nM	24864039
NPT2	Others	Unspecified		GI50	=	1174.9	nM	24864039
NPT2	Others	Unspecified		GI50	=	1318.26	nM	24864039
NPT2	Others	Unspecified		GI50	=	831.76	nM	18285482

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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 NPC126061 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	70
0.1-0.2	630
0.2-0.3	3643
0.3-0.4	10607
0.4-0.5	7545
0.5-0.6	5916
0.6-0.7	2309
0.7-0.8	152
0.8-0.85	7
0.85-0.9	8
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6941	Remote Similarity	NPC72464
0.6941	Remote Similarity	NPC9868
0.6944	Remote Similarity	NPC243532
0.6951	Remote Similarity	NPC246458
0.6951	Remote Similarity	NPC471537

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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 NPC126061 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	103
0.1-0.2	1111
0.2-0.3	3890
0.3-0.4	2777
0.4-0.5	811
0.5-0.6	387
0.6-0.7	64
0.7-0.8	18
0.8-0.85	0
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
0.56	Remote Similarity	NPD4755	Approved
0.5604	Remote Similarity	NPD4223	Phase 3
0.5604	Remote Similarity	NPD4221	Approved
0.5607	Remote Similarity	NPD6883	Approved
0.5607	Remote Similarity	NPD7102	Approved

Showing 1 to 5 of 173 entries

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Structure

NPC126061 OpenBabel07101719152D 22 22 0 0 1 0 0 0 0 0999 V2000 -1.1942 4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 2.1390 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 -1.1248 0.4659 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 -0.4177 1.1730 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 6 1 6 0 0 0 15 16 1 0 0 0 0 16 11 1 1 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 8 1 6 0 0 0 18 22 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10425522
ChEMBL	CHEMBL428146
ZINC

Physicochemical Properties

Molecular Weight:	310.21
ALogP:	0.3858
MLogP:	3
XLogP:	4.679
# Rotatable Bonds:	14
Polar Surface Area:	55.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	22

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