NPASS Natural Product

Natural Product: NPC46192

Natural Product ID:	NPC46192
Common Name:	Pinillidine
IUPAC Name:	6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[1-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]ethyl]-4-hydroxypyran-2-one
Synonyms:
Molecular Formula:	C28H22O10
Standard InCHIKey:	AVRSGNZNZIKDCF-YPCIICBESA-N
Standard InCHI:	InChI=1S/C28H22O10/c1-14(25-23(33)12-17(37-27(25)35)6-2-15-4-8-19(29)21(31)10-15)26-24(34)13-18(38-28(26)36)7-3-16-5-9-20(30)22(32)11-16/h2-14,29-34H,1H3/b6-2+,7-3+
Canonical SMILES:	Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1C(c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)C
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	Collection Time	Reference
NPO19202	Phaeolus schweinitzii	Species	Hymenochaetaceae	Eukaryota	fruits	Tibetan Plateau, China		PMID[23869482]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	1
Tissue	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	200000	nM	15568791
NPT625	Tissue	Liver	Mus musculus	IC50	>	200000	nM	11325222

Showing 1 to 2 of 2 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 NPC46192 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	204
0.1-0.2	1001
0.2-0.3	2185
0.3-0.4	5594
0.4-0.5	8039
0.5-0.6	2950
0.6-0.7	7636
0.7-0.8	3126
0.8-0.85	135
0.85-0.9	13
0.9-0.95	2
0.95-1	4

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7917	Intermediate Similarity	NPC53520
0.792	Intermediate Similarity	NPC297657
0.7923	Intermediate Similarity	NPC202474
0.7926	Intermediate Similarity	NPC478215
0.7929	Intermediate Similarity	NPC126206

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 NPC46192 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	221
0.1-0.2	772
0.2-0.3	1370
0.3-0.4	2624
0.4-0.5	2237
0.5-0.6	1345
0.6-0.7	513
0.7-0.8	76
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6582	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD3053	Approved
0.6597	Remote Similarity	NPD3055	Approved
0.6599	Remote Similarity	NPD3145	Approved
0.6599	Remote Similarity	NPD3144	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC46192 OpenBabel07101718302D 38 41 0 0 1 0 0 0 0 0999 V2000 1.6908 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6087 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1449 1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1449 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.9762 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 14 1 0 0 0 0 2 6 2 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 35 2 0 0 0 0 27 37 1 0 0 0 0 28 36 2 0 0 0 0 28 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54683773
ChEMBL	CHEMBL2408938
ZINC

Physicochemical Properties

Molecular Weight:	518.12
ALogP:	-1.2224
MLogP:	3.44
XLogP:	3.656
# Rotatable Bonds:	13
Polar Surface Area:	173.98
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	38

Download Data

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