NPASS Natural Product

Natural Product: NPC477360

Natural Product ID:	NPC477360
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H36O6
Standard InCHIKey:	KXWUYCUPBXTAIE-AAEWGYDNSA-N
Standard InCHI:	InChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3/b16-14+/t17-,20-,21-,22+,23-,25+,28+,29+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@H](/C=C(/C2=O)C)C1(C)C)OC(=O)c1ccccc1
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
NPO28682	Jatropha multifida	Species	Euphorbiaceae	Eukaryota	stems	Botanical Garden, Osmania University, Hyderabad, Andhra Pradesh	2006-AUG	PMID[21534583]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Tissue	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT177	Tissue	Aorta	Rattus norvegicus	Activity	=	41	%	21534583

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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 NPC477360 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	222
0.1-0.2	1007
0.2-0.3	1685
0.3-0.4	4224
0.4-0.5	8677
0.5-0.6	10731
0.6-0.7	3813
0.7-0.8	438
0.8-0.85	37
0.85-0.9	28
0.9-0.95	23
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.7419	Intermediate Similarity	NPC325497
0.7419	Intermediate Similarity	NPC146351
0.7421	Intermediate Similarity	NPC477491
0.7431	Intermediate Similarity	NPC477893
0.7431	Intermediate Similarity	NPC291638

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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 NPC477360 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	844
0.2-0.3	1439
0.3-0.4	2784
0.4-0.5	2400
0.5-0.6	1163
0.6-0.7	275
0.7-0.8	21
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6133	Remote Similarity	NPD2797	Approved
0.6139	Remote Similarity	NPD7611	Approved
0.614	Remote Similarity	NPD8127	Discontinued
0.6143	Remote Similarity	NPD2201	Approved
0.6143	Remote Similarity	NPD6649	Approved

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Structure

External Identifiers

PubChem CID	56669870
ChEMBL	CHEMBL1801691
ZINC

Physicochemical Properties

Molecular Weight:	480.25
ALogP:	1.2428
MLogP:	3.99
XLogP:	6.734
# Rotatable Bonds:	11
Polar Surface Area:	82.2
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	35

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