NPASS Natural Product

Natural Product: NPC472422

Natural Product ID:	NPC472422
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H22O6
Standard InCHIKey:	ORDCJHYHMNFZHE-YRCFHQPNSA-N
Standard InCHI:	InChI=1S/C21H22O6/c1-21(2)20(25)18(24)17-16(26-3)11-9-14(19(17)27-21)15(23)10-6-12-4-7-13(22)8-5-12/h4-11,18,20,22,24-25H,1-3H3/b10-6+/t18-,20-/m0/s1
Canonical SMILES:	COc1ccc(c2c1[C@H](O)[C@H](O)C(O2)(C)C)C(=O)/C=C/c1ccc(cc1)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
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	Stems			PMID[25891102]

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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
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	<	50	%	15620241

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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 NPC472422 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	270
0.1-0.2	1057
0.2-0.3	2119
0.3-0.4	4938
0.4-0.5	7656
0.5-0.6	3270
0.6-0.7	3269
0.7-0.8	4296
0.8-0.85	1714
0.85-0.9	1537
0.9-0.95	656
0.95-1	107

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Similarity Score	Similarity Level	Natural Product ID
0.9384	High Similarity	NPC67805
0.9384	High Similarity	NPC148011
0.9384	High Similarity	NPC290133
0.9384	High Similarity	NPC176229
0.9384	High Similarity	NPC187282

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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 NPC472422 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	811
0.2-0.3	1504
0.3-0.4	2403
0.4-0.5	2140
0.5-0.6	1195
0.6-0.7	550
0.7-0.8	215
0.8-0.85	27
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
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD3972	Approved
0.7277	Intermediate Similarity	NPD7874	Approved
0.7277	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD651	Clinical (unspecified phase)

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Structure

NPC472422 OpenBabel07101718252D 27 29 0 0 1 0 0 0 0 0999 V2000 -1.5731 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 3.4641 -1.0000 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 5.1962 -3.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 6.0622 -2.5000 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 -1.0000 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 -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 1 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 -1.7321 0.0000 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 -3.0000 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 -2.5981 0.5000 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 23 2 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 6 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3402551
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	-0.9962
MLogP:	3.11
XLogP:	2.814
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	27

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