NPASS Natural Product

Natural Product: NPC227925

Natural Product ID:	NPC227925
Common Name:	(8Ar)-8A-Hydroxy-3,3,6,6,8,8-Hexamethyl-1,2-Benzodioxine-5,7-Dione
IUPAC Name:	(8aR)-8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione
Synonyms:
Molecular Formula:	C14H20O5
Standard InCHIKey:	UBYZFUSXTLJWFM-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3/t14-/m0/s1
Canonical SMILES:	O=C1C2=CC(C)(C)OO[C@]2(O)C(C(=O)C1(C)C)(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	Reference
NPO11002	Hopea jucunda	Species	Dipterocarpaceae	Eukaryota	UNPD*
NPO11436	Baeomyces roseus	Species	Baeomycetaceae	Eukaryota	UNPD*
NPO11808	Ania latifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO11987	Silene inflata	Species	Caryophyllaceae	Eukaryota	UNPD*
NPO11994	Thesium humile	Species	Thesiaceae	Eukaryota	UNPD*
NPO12293	Euphorbia iberica	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO12490	Lecidea speirodes	Species	Lecideaceae	Eukaryota	UNPD*
NPO12848	Carpinus cordata	Species	Betulaceae	Eukaryota	UNPD*
NPO13139	Anatheca montagnei	Species	Solieriaceae	Eukaryota	UNPD*
NPO13199	Syzygium jambos	Species	Myrtaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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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	IC50	=	36000	nM	15006377

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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 NPC227925 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	114
0.1-0.2	906
0.2-0.3	4074
0.3-0.4	8620
0.4-0.5	10219
0.5-0.6	5261
0.6-0.7	1619
0.7-0.8	75
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6742	Remote Similarity	NPC469617
0.6742	Remote Similarity	NPC150646
0.6742	Remote Similarity	NPC472013
0.6744	Remote Similarity	NPC215050
0.6744	Remote Similarity	NPC213223

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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 NPC227925 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	1615
0.2-0.3	4042
0.3-0.4	2431
0.4-0.5	610
0.5-0.6	252
0.6-0.7	80
0.7-0.8	0
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	NPD6684	Approved
0.56	Remote Similarity	NPD6409	Approved
0.56	Remote Similarity	NPD5330	Approved
0.56	Remote Similarity	NPD7334	Approved
0.56	Remote Similarity	NPD7521	Approved

Showing 1 to 5 of 184 entries

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Structure

External Identifiers

PubChem CID	44281346
ChEMBL	CHEMBL34459
ZINC

Physicochemical Properties

Molecular Weight:	268.13
ALogP:	2.5598
MLogP:	2.45
XLogP:	0.396
# Rotatable Bonds:	7
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	19

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