NPASS Natural Product

Natural Product: NPC244583

Natural Product ID:	NPC244583
Common Name:	Embigenin
IUPAC Name:	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonyms:	Embigenin
Molecular Formula:	C23H24O10
Standard InCHIKey:	AMNQXXJPHNXOHG-QJLVSEQISA-N
Standard InCHI:	InChI=1S/C23H24O10/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-15(32-13)8-14(31-2)18(20(17)27)23-22(29)21(28)19(26)16(9-24)33-23/h3-8,16,19,21-24,26-29H,9H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC
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
NPO17331	Radix clematidis	Species	Lymnaeidae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	33.5	%	3379415

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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 NPC244583 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	279
0.1-0.2	1056
0.2-0.3	2184
0.3-0.4	5129
0.4-0.5	7624
0.5-0.6	3135
0.6-0.7	3422
0.7-0.8	4130
0.8-0.85	1521
0.85-0.9	1668
0.9-0.95	661
0.95-1	80

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Similarity Score	Similarity Level	Natural Product ID
0.9329	High Similarity	NPC472421
0.9329	High Similarity	NPC29777
0.9333	High Similarity	NPC256141
0.9333	High Similarity	NPC210597
0.9333	High Similarity	NPC477957

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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 NPC244583 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	807
0.2-0.3	1517
0.3-0.4	2456
0.4-0.5	2124
0.5-0.6	1187
0.6-0.7	532
0.7-0.8	195
0.8-0.85	23
0.85-0.9	27
0.9-0.95	11
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7197	Intermediate Similarity	NPD4060	Phase 1
0.7202	Intermediate Similarity	NPD7801	Approved
0.7204	Intermediate Similarity	NPD7699	Phase 2
0.7204	Intermediate Similarity	NPD7700	Phase 2
0.7208	Intermediate Similarity	NPD2861	Phase 2

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Structure

CID244583 OpenBabel06191716042D 33 36 0 0 1 0 0 0 0 0999 V2000 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -0.8660 -2.5000 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 0.8660 0.5000 0.0000 C 0 0 2 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 -0.8660 -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 2 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 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -7.7942 -4.5000 0.0000 O 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 -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 30 1 0 0 0 0 2 31 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 9 1 6 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 1 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 23 1 0 0 0 0 22 29 1 1 0 0 0 23 18 1 6 0 0 0 23 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14630648
ChEMBL	CHEMBL486416
ZINC

Physicochemical Properties

Molecular Weight:	460.14
ALogP:	-3.3032
MLogP:	2.89
XLogP:	0.53
# Rotatable Bonds:	12
Polar Surface Area:	155.14
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	33

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