NPASS Natural Product

Natural Product: NPC477944

Natural Product ID:	NPC477944
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H54O8
Standard InCHIKey:	KVQPFNFPPHHRIE-RPWMYJERSA-N
Standard InCHI:	InChI=1S/C34H54O8/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)7-12-34(40)15-20-13-25-23-6-5-21-14-22(36)8-10-32(21,3)24(23)9-11-33(25,4)27(20)19(34)2/h14,18-20,23-31,35,37-40H,5-13,15-17H2,1-4H3/t18?,19-,20-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-,33-,34?/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OCC(CCC2(O)C[C@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33704	Solanum aphyodendron	Species	Solanaceae	Eukaryota				PMID[19299148]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	Activity	=	39	%	19299148

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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 NPC477944 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	170
0.1-0.2	912
0.2-0.3	3100
0.3-0.4	6369
0.4-0.5	9012
0.5-0.6	4543
0.6-0.7	4156
0.7-0.8	2048
0.8-0.85	491
0.85-0.9	76
0.9-0.95	12
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.823	Intermediate Similarity	NPC477032
0.823	Intermediate Similarity	NPC124677
0.823	Intermediate Similarity	NPC272242
0.823	Intermediate Similarity	NPC477073
0.823	Intermediate Similarity	NPC197231

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477944 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	1420
0.2-0.3	3886
0.3-0.4	2458
0.4-0.5	672
0.5-0.6	240
0.6-0.7	164
0.7-0.8	121
0.8-0.85	19
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD5169	Approved
0.6667	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5135	Approved
0.6667	Remote Similarity	NPD7524	Approved
0.6667	Remote Similarity	NPD6291	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	49799581
ChEMBL	CHEMBL1170048
ZINC

Physicochemical Properties

Molecular Weight:	590.38
ALogP:	-1.6704
MLogP:	4.32
XLogP:	5.147
# Rotatable Bonds:	16
Polar Surface Area:	136.68
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	42

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