NPASS Natural Product

Natural Product: NPC23894

Natural Product ID:	NPC23894
Common Name:	Tetrahydrohalenaquinone A
IUPAC Name:
Synonyms:
Molecular Formula:	C20H20O5
Standard InCHIKey:	LDBFCXDBDKSROL-DXJCSPRDSA-N
Standard InCHI:	InChI=1S/C20H20O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h6-7,12,14,16,21,23H,2-5,8H2,1H3/t12-,14-,16-,20-/m0/s1
Canonical SMILES:	O[C@H]1CC[C@@]2(C3=C(OC[C@@H]13)C(=O)c1c2cc2C(=O)CC[C@@H](c2c1)O)C
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
NPO32714	xestospongia	Genus	Petrosiidae	Eukaryota		South Pacific		PMID[20634081]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Organism	2
Others	1
Protein Complex	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1180	Protein Complex	Protein farnesyltransferase	Homo sapiens	IC50	>	30000	nM	19364864
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	IC50	>	29000	nM	25856683
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	58000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	30000	nM	19422205
NPT4422	Individual Protein	Phospholipase A2 (Bee)	Apis mellifera	IC50	=	600000	nM	10924160
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	29000	nM	10.6019/CHEMBL1201861

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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 NPC23894 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	205
0.1-0.2	892
0.2-0.3	1657
0.3-0.4	3365
0.4-0.5	6730
0.5-0.6	9058
0.6-0.7	7419
0.7-0.8	1509
0.8-0.85	46
0.85-0.9	4
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7652	Intermediate Similarity	NPC215419
0.7652	Intermediate Similarity	NPC474095
0.7654	Intermediate Similarity	NPC315306
0.7654	Intermediate Similarity	NPC313717
0.7655	Intermediate Similarity	NPC315275

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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 NPC23894 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	211
0.1-0.2	808
0.2-0.3	1324
0.3-0.4	2498
0.4-0.5	2459
0.5-0.6	1353
0.6-0.7	467
0.7-0.8	38
0.8-0.85	3
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
0.642	Remote Similarity	NPD5026	Approved
0.642	Remote Similarity	NPD36	Approved
0.642	Remote Similarity	NPD5034	Approved
0.6429	Remote Similarity	NPD3749	Approved
0.6433	Remote Similarity	NPD1550	Clinical (unspecified phase)

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Structure

NPC23894 OpenBabel07101718322D 25 29 0 0 1 0 0 0 0 0999 V2000 -2.6270 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -1.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3884 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -0.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5009 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -2.6012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9898 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -1.9266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5009 0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -2.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -2.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 0.8754 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 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 8 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 16 23 1 1 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 1 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10404984
ChEMBL	CHEMBL1214423
ZINC

Physicochemical Properties

Molecular Weight:	340.13
ALogP:	-2.3788
MLogP:	3.11
XLogP:	0.403
# Rotatable Bonds:	3
Polar Surface Area:	83.83
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	25

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