NPASS Natural Product

Natural Product: NPC472350

Natural Product ID:	NPC472350
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H36O15
Standard InCHIKey:	FBSKJMQYURKNSU-QVJXTFFQSA-N
Standard InCHI:	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)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	Collection Time	Reference
NPO33389	strobilanthes cusia	Species	Acanthaceae	Eukaryota	Aerial parts			PMID[25427242]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	8
MIC	2

Activity Type	# Activity
Cell Line	4
Organism	6

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	9520	nM	17958396
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	4500	nM	10.6019/CHEMBL1201861
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	7030	nM	10.6019/CHEMBL1201861
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	164.8	ug/ml	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	200	ug/ml	12398531
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	200	ug/ml	19013063
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC50	>	200	ug/ml	15711537
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IC50	=	105.8	ug/ml	PubChem BioAssay data set
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	150	ug/ml	23333151
NPT81	Cell Line	A549	Homo sapiens	IC50	=	6780	nM	19013063

Showing 1 to 10 of 10 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 NPC472350 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 NPC472350 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

NPC472350 OpenBabel07101719132D 44 47 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 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 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 8.0000 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 -1.7321 5.0000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 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 0.8660 4.5000 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 -2.5981 6.5000 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 -4.3301 7.5000 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 6.5000 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 0.8660 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 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 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 8.0000 0.0000 O 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 -5.1962 6.0000 0.0000 O 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 0.0000 5.0000 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 -2.5981 -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 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 -0.0000 -0.0000 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 -0.8660 3.5000 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 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 1 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 1 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 6 0 0 0 23 24 1 0 0 0 0 23 37 1 1 0 0 0 24 29 1 0 0 0 0 24 38 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 6 0 0 0 26 27 1 0 0 0 0 26 43 1 1 0 0 0 27 44 1 1 0 0 0 28 40 1 1 0 0 0 28 42 1 0 0 0 0 29 41 1 0 0 0 0 29 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3359821
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