NPASS Natural Product

Natural Product: NPC68092

Natural Product ID:	NPC68092
Common Name:	Parvifloroside A
IUPAC Name:	[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C29H36O15
Standard InCHIKey:	NFBNGFRFMOYOCE-WBQNLKOCSA-N
Standard InCHI:	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)28(41-13)44-27-25(39)26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H](C)[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	Reference
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	UNPD*
NPO14775	Penicillium javanicum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	UNPD*
NPO7362	Thalictrum omeiense	Species	Ranunculaceae	Eukaryota	UNPD*
NPO8662	Lantana fucata	Species	Verbenaceae	Eukaryota	PMID[19634889]
NPO8662	Lantana fucata	Species	Verbenaceae	Eukaryota	UNPD*

Showing 1 to 6 of 6 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Cell Line	6

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	88.5	%	19634889
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	9	%	19634889
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	3.8	%	19634889
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	96.9	%	19634889
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	95.9	%	19634889
NPT1182	Cell Line	J774.A1	Mus musculus	Inhibition	=	96.7	%	19634889

Showing 1 to 6 of 6 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 NPC68092 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	203
0.1-0.2	962
0.2-0.3	2060
0.3-0.4	4653
0.4-0.5	6962
0.5-0.6	5062
0.6-0.7	6344
0.7-0.8	3830
0.8-0.85	574
0.85-0.9	124
0.9-0.95	62
0.95-1	53

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8649	High Similarity	NPC150442
0.8657	High Similarity	NPC252114
0.8657	High Similarity	NPC61181
0.8658	High Similarity	NPC131532
0.8662	High Similarity	NPC473873

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 NPC68092 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	218
0.1-0.2	758
0.2-0.3	1442
0.3-0.4	2727
0.4-0.5	2148
0.5-0.6	1268
0.6-0.7	527
0.7-0.8	70
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6619	Remote Similarity	NPD2684	Approved
0.6621	Remote Similarity	NPD1548	Phase 1
0.6623	Remote Similarity	NPD4140	Approved
0.6642	Remote Similarity	NPD3020	Approved
0.6644	Remote Similarity	NPD4626	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID68092 OpenBabel06191715402D 44 47 0 0 1 0 0 0 0 0999 V2000 -2.5981 -2.5000 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 -1.5000 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 3.4641 -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 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 -1.7321 -1.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 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 4.3301 -4.5000 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 5.1962 -4.0000 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 0.5000 0.0000 C 0 0 2 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 -1.7321 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 2 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 1.7321 0.0000 0.0000 C 0 0 2 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 0.0000 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 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 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 -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 0.0000 -0.0000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 40 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 30 1 0 0 0 0 13 1 1 6 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 12 1 6 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 35 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 1 0 0 0 23 24 1 0 0 0 0 23 37 1 6 0 0 0 24 28 1 0 0 0 0 24 38 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 6 0 0 0 26 43 1 1 0 0 0 27 29 1 0 0 0 0 27 44 1 1 0 0 0 28 41 1 0 0 0 0 28 44 1 1 0 0 0 29 40 1 6 0 0 0 29 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46883312
ChEMBL	CHEMBL1077924
ZINC

Physicochemical Properties

Molecular Weight:	624.21
ALogP:	-4.2978
MLogP:	3
XLogP:	-0.202
# Rotatable Bonds:	21
Polar Surface Area:	245.29
# H-Bond Aceptor:	11
# H-Bond Donor:	9
# Rings:	4
# Heavy Atoms:	44

Download Data

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