NPASS Natural Product

Natural Product: NPC477319

Natural Product ID:	NPC477319
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C59H102O24
Standard InCHIKey:	MXBHWGIADFCCGD-HOBAKVMBSA-N
Standard InCHI:	InChI=1S/C59H102O24/c1-10-13-15-19-24-28-37(60)77-47-33(7)73-56(45(68)43(47)66)80-49-35(9)75-59(53(79-54(70)30(4)12-3)52(49)83-55-44(67)41(64)39(62)31(5)71-55)81-48-34(8)74-57-46(69)50(48)78-38(61)29-25-21-18-16-17-20-23-27-36(26-22-14-11-2)76-58-51(82-57)42(65)40(63)32(6)72-58/h30-36,39-53,55-59,62-69H,10-29H2,1-9H3/t30-,31-,32+,33-,34-,35-,36-,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,55-,56-,57-,58-,59-/m0/s1
Canonical SMILES:	CCCCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@H](CC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC)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
NPO20837	Ipomoea aquatica	Species	Convolvulaceae	Eukaryota	Whole Plant	Dongshan, Nanjing, Jiangsu Province, China	2012-NOV	PMID[25314138]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	4
Others	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1045	Cell Line	U2OS	Homo sapiens	IC50	=	9400	nM	25314138
NPT2	Others	Unspecified		IC50	=	7700	nM	25314138
NPT2	Others	Unspecified		IC50	>	10000	nM	25314138
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	3700	nM	25314138
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	9500	nM	25314138
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	4100	nM	25314138

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 NPC477319 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	289
0.1-0.2	2532
0.2-0.3	7892
0.3-0.4	9855
0.4-0.5	6144
0.5-0.6	2920
0.6-0.7	991
0.7-0.8	165
0.8-0.85	28
0.85-0.9	11
0.9-0.95	15
0.95-1	47

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7129	Intermediate Similarity	NPC475234
0.7143	Intermediate Similarity	NPC471550
0.7143	Intermediate Similarity	NPC4328
0.7143	Intermediate Similarity	NPC119592
0.7143	Intermediate Similarity	NPC476068

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 NPC477319 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	401
0.1-0.2	3757
0.2-0.3	3403
0.3-0.4	988
0.4-0.5	393
0.5-0.6	153
0.6-0.7	64
0.7-0.8	2
0.8-0.85	0
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
0.56	Remote Similarity	NPD8998	Phase 2
0.56	Remote Similarity	NPD8999	Phase 3
0.56	Remote Similarity	NPD8997	Approved
0.56	Remote Similarity	NPD8993	Phase 1
0.56	Remote Similarity	NPD9000	Phase 3

Showing 1 to 5 of 111 entries

Previous1 2 3 4 5…23Next

Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3342759
ZINC

Physicochemical Properties

Molecular Weight:	1194.68
ALogP:	-10.3033
MLogP:	5.31
XLogP:	7.399
# Rotatable Bonds:	39
Polar Surface Area:	333.04
# H-Bond Aceptor:	24
# H-Bond Donor:	8
# Rings:	6
# Heavy Atoms:	83

Download Data

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