NPASS Natural Product

Natural Product: NPC259685

Natural Product ID:	NPC259685
Common Name:	Candidone
IUPAC Name:	(2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:	Candidone
Molecular Formula:	C22H24O4
Standard InCHIKey:	JYESOAFLKFHYHP-SFHVURJKSA-N
Standard InCHI:	InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
Canonical SMILES:	COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1
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
NPO10386	Mundulea chapelieri	Species	Fabaceae	Eukaryota	bark	an elevation of 850 m (17�17�25�?'S; 48�40�30�?� E), Toamasina, Madagascar	2002-JAN	PMID[15043430]
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota				UNPD*
NPO14502	Pogonolepis muelleriana	Species	Asteraceae	Eukaryota				UNPD*
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	Stem barks	Indonesia	1999-SEP	PMID[14510596]
NPO9663	Artemisia igniaria	Species	Asteraceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	23	ug/ml	15043430
NPT2	Others	Unspecified		Ratio	=	0.9		14510596
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	=	4.7	ug/ml	14510596

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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 NPC259685 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	286
0.1-0.2	1168
0.2-0.3	2430
0.3-0.4	6090
0.4-0.5	7223
0.5-0.6	2631
0.6-0.7	4613
0.7-0.8	3636
0.8-0.85	1575
0.85-0.9	825
0.9-0.95	337
0.95-1	75

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Similarity Score	Similarity Level	Natural Product ID
0.9225	High Similarity	NPC164299
0.9225	High Similarity	NPC472628
0.9225	High Similarity	NPC3642
0.9225	High Similarity	NPC473016
0.9248	High Similarity	NPC284424

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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 NPC259685 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	297
0.1-0.2	935
0.2-0.3	1288
0.3-0.4	2463
0.4-0.5	2151
0.5-0.6	1249
0.6-0.7	559
0.7-0.8	167
0.8-0.85	30
0.85-0.9	17
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7047	Intermediate Similarity	NPD411	Approved
0.7051	Intermediate Similarity	NPD2354	Approved
0.7055	Intermediate Similarity	NPD5353	Approved
0.7059	Intermediate Similarity	NPD2438	Suspended
0.7066	Intermediate Similarity	NPD7184	Clinical (unspecified phase)

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Structure

CID259685 OpenBabel06191716062D 26 28 0 0 1 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 -3.4641 3.0000 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 -0.8660 -3.5000 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 3.4641 -0.0000 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 2.5981 -0.5000 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 -1.7321 1.0000 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 -2.5981 -1.5000 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 1.7321 -0.0000 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 -2.0000 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 -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 -0.8660 -1.5000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 15 1 6 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	157102
ChEMBL	CHEMBL454844
ZINC

Physicochemical Properties

Molecular Weight:	352.17
ALogP:	1.3403
MLogP:	3.44
XLogP:	5.001
# Rotatable Bonds:	9
Polar Surface Area:	44.76
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	26

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