NPASS Natural Product

Natural Product: NPC223701

Natural Product ID:	NPC223701
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H18O6
Standard InCHIKey:	HRRWPOOLLFZIQU-OALUTQOASA-N
Standard InCHI:	InChI=1S/C20H18O6/c1-20(2)19(24)18(23)13-7-10(3-6-15(13)26-20)14-9-25-16-8-11(21)4-5-12(16)17(14)22/h3-9,18-19,21,23-24H,1-2H3/t18-,19-/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)[C@H](O)[C@@H](C(O2)(C)C)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
NPO30150	Psoralea corylifolia	Species	Fabaceae	Eukaryota	Fruits			PMID[25710081]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	14640513
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	17158942

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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 NPC223701 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	278
0.1-0.2	1071
0.2-0.3	2150
0.3-0.4	5072
0.4-0.5	7584
0.5-0.6	3263
0.6-0.7	3406
0.7-0.8	4169
0.8-0.85	1577
0.85-0.9	1631
0.9-0.95	579
0.95-1	109

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Similarity Score	Similarity Level	Natural Product ID
0.9324	High Similarity	NPC44721
0.9324	High Similarity	NPC211466
0.9324	High Similarity	NPC14875
0.9324	High Similarity	NPC202494
0.9324	High Similarity	NPC176869

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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 NPC223701 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	287
0.1-0.2	813
0.2-0.3	1512
0.3-0.4	2456
0.4-0.5	2119
0.5-0.6	1182
0.6-0.7	525
0.7-0.8	207
0.8-0.85	26
0.85-0.9	23
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7222	Intermediate Similarity	NPD2654	Approved
0.7222	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4536	Approved
0.7233	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4538	Approved

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Structure

NPC223701 OpenBabel07101719242D 26 29 0 0 1 0 0 0 0 0999 V2000 -1.1248 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 1.1088 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 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 2.5981 1.5000 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 4.3301 3.5000 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 3.4641 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 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 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 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 20 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 26 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 1 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577247
ZINC

Physicochemical Properties

Molecular Weight:	354.11
ALogP:	-1.7084
MLogP:	3
XLogP:	2.435
# Rotatable Bonds:	6
Polar Surface Area:	96.22
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	26

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