NPASS Natural Product

Natural Product: NPC45522

Natural Product ID:	NPC45522
Common Name:	Patuletin 3-O-Beta-D-Glucoside
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:
Molecular Formula:	C22H22O13
Standard InCHIKey:	AFBZFRQNKMLRPU-OOVDEOTFSA-N
Standard InCHI:	InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)7-2-3-8(24)9(25)4-7)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14-,17+,18-,22+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO11698	Drosera spatulata	Species	Droseraceae	Eukaryota			UNPD*
NPO17829	Ibervillea sonorae	Species	Cucurbitaceae	Eukaryota			UNPD*
NPO19601	Albizia amara	Species	Fabaceae	Eukaryota			UNPD*
NPO20399	Turbinellus floccosus	Species	Gomphaceae	Eukaryota			UNPD*
NPO20756	Aspergillus unilateralis	Species	Aspergillaceae	Eukaryota			UNPD*
NPO21518	Senecio tricephalus	Species	Asteraceae	Eukaryota			UNPD*
NPO21969	Veronicastrum virginicum	Species	Plantaginaceae	Eukaryota			UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota			TCMID*
NPO33486	paepalanthus geniculatus	Species	Eriocaulaceae	Eukaryota	Flowers	Santana do Riacho, State Minas Gerais, Brazil	PMID[22506638]
NPO3676	Fusarium sambucinum	Species	Nectriaceae	Eukaryota			UNPD*

Showing 1 to 10 of 13 entries

Previous1 2Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	0.525	nM	22506638

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC45522 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	337
0.1-0.2	1271
0.2-0.3	2842
0.3-0.4	6276
0.4-0.5	6229
0.5-0.6	3228
0.6-0.7	3428
0.7-0.8	4301
0.8-0.85	1353
0.85-0.9	968
0.9-0.95	466
0.95-1	190

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9455	High Similarity	NPC472386
0.9458	High Similarity	NPC253685
0.9458	High Similarity	NPC472607
0.9458	High Similarity	NPC294629
0.9461	High Similarity	NPC35167

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC45522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	880
0.2-0.3	1882
0.3-0.4	2656
0.4-0.5	1828
0.5-0.6	1002
0.6-0.7	403
0.7-0.8	126
0.8-0.85	18
0.85-0.9	9
0.9-0.95	10
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6851	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD2493	Approved
0.6866	Remote Similarity	NPD2494	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID45522 OpenBabel06191715382D 35 38 0 0 1 0 0 0 0 0999 V2000 2.5981 -3.5000 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 1.7321 4.0000 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 -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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 -0.0000 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 1.7321 0.0000 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 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 1.0000 0.0000 C 0 0 0 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 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 -2.5981 -0.5000 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 0.8660 -0.5000 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 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 6 1 6 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 1 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 29 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 6 0 0 0 18 22 1 0 0 0 0 18 31 1 1 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 32 1 0 0 0 0 21 35 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11968829
ChEMBL	CHEMBL2037045
ZINC

Physicochemical Properties

Molecular Weight:	494.11
ALogP:	-4.9439
MLogP:	2.45
XLogP:	-0.798
# Rotatable Bonds:	14
Polar Surface Area:	215.83
# H-Bond Aceptor:	7
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	35

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs