NPASS Natural Product

Natural Product: NPC474766

Natural Product ID:	NPC474766
Common Name:	Ephemeranthone
IUPAC Name:	7-hydroxy-2-methoxy-3-propanoyl-9,10-dihydrophenanthrene-1,4-dione
Synonyms:	Ephemeranthone
Molecular Formula:	C18H16O5
Standard InCHIKey:	MBJQRQOKXCSGJB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O5/c1-3-13(20)15-17(22)14-11-7-5-10(19)8-9(11)4-6-12(14)16(21)18(15)23-2/h5,7-8,19H,3-4,6H2,1-2H3
Canonical SMILES:	CCC(=O)C1=C(OC)C(=O)C2=C(C1=O)c1ccc(cc1CC2)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
NPO2022	Ephemerantha lonchophylla	NA	NA	NA				PMID[10514302]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	5.3	%	PubChem BioAssay data set

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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 NPC474766 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	191
0.1-0.2	1087
0.2-0.3	1761
0.3-0.4	4781
0.4-0.5	7994
0.5-0.6	4381
0.6-0.7	8304
0.7-0.8	2278
0.8-0.85	103
0.85-0.9	7
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7842	Intermediate Similarity	NPC114333
0.7842	Intermediate Similarity	NPC289358
0.7842	Intermediate Similarity	NPC42384
0.7846	Intermediate Similarity	NPC300274
0.7847	Intermediate Similarity	NPC58373

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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 NPC474766 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	945
0.2-0.3	1108
0.3-0.4	2268
0.4-0.5	2393
0.5-0.6	1476
0.6-0.7	671
0.7-0.8	87
0.8-0.85	2
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
0.6667	Remote Similarity	NPD1444	Approved
0.6667	Remote Similarity	NPD1242	Phase 1
0.6667	Remote Similarity	NPD3266	Approved
0.6667	Remote Similarity	NPD3496	Discontinued
0.6667	Remote Similarity	NPD6124	Clinical (unspecified phase)

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Structure

NPC474766 OpenBabel07101719132D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 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 -0.8660 -2.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 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 2.5981 -2.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 1.7321 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575342
ChEMBL	CHEMBL481835
ZINC

Physicochemical Properties

Molecular Weight:	312.10
ALogP:	-1.1906
MLogP:	2.89
XLogP:	1.45
# Rotatable Bonds:	6
Polar Surface Area:	80.67
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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