NPASS Natural Product

Natural Product: NPC20907

Natural Product ID:	NPC20907
Common Name:	Gericudranin E
IUPAC Name:	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
Synonyms:	Gericudranin E
Molecular Formula:	C22H18O7
Standard InCHIKey:	SFDDCVYUBBUSMV-FCHUYYIVSA-N
Standard InCHI:	InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17-18(19(15)26)20(27)21(28)22(29-17)12-3-7-14(24)8-4-12/h1-8,10,21-26,28H,9H2/t21-,22+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)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
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	fruits			PMID[19113968]

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Biological Activity

Activity Type	# Activity
ED50	5
IC50	1

Activity Type	# Activity
Cell Line	5
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	41800	nM	15921418
NPT2	Others	Unspecified		ED50	=	2.9	ug/ml	8254344
NPT371	Cell Line	UO-31	Homo sapiens	ED50	=	7.6	ug/ml	24878195
NPT386	Cell Line	KM12	Homo sapiens	ED50	=	11.9	ug/ml	25016370
NPT390	Cell Line	LOX IMVI	Homo sapiens	ED50	=	12.5	ug/ml	20934335
NPT5528	Cell Line	MOLT-4F	Homo sapiens	ED50	=	10.7	ug/ml	25646964

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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 NPC20907 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	323
0.1-0.2	1102
0.2-0.3	2305
0.3-0.4	5565
0.4-0.5	7359
0.5-0.6	2960
0.6-0.7	3818
0.7-0.8	3974
0.8-0.85	1638
0.85-0.9	1391
0.9-0.95	417
0.95-1	37

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Similarity Score	Similarity Level	Natural Product ID
0.9172	High Similarity	NPC125039
0.9172	High Similarity	NPC58223
0.9172	High Similarity	NPC7154
0.9172	High Similarity	NPC7688
0.9182	High Similarity	NPC279209

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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 NPC20907 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	832
0.2-0.3	1543
0.3-0.4	2522
0.4-0.5	2051
0.5-0.6	1162
0.6-0.7	497
0.7-0.8	179
0.8-0.85	31
0.85-0.9	15
0.9-0.95	11
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7135	Intermediate Similarity	NPD7583	Approved
0.7135	Intermediate Similarity	NPD1729	Discontinued
0.7143	Intermediate Similarity	NPD2797	Approved
0.7152	Intermediate Similarity	NPD7213	Phase 3
0.7152	Intermediate Similarity	NPD7212	Phase 2

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Structure

NPC20907 OpenBabel07101718202D 29 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 4.3301 -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 6.0622 -0.5000 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 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 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 1.7321 -2.0000 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 -1.5000 0.0000 C 0 0 1 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 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 -3.0000 0.0000 O 0 0 0 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 12 1 1 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559902
ChEMBL	CHEMBL454853
ZINC

Physicochemical Properties

Molecular Weight:	394.11
ALogP:	-2.4707
MLogP:	3.11
XLogP:	2.132
# Rotatable Bonds:	8
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	29

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