NPASS Natural Product

Natural Product: NPC475057

Natural Product ID:	NPC475057
Common Name:	Homo-Plakotenin Sodium Salt
IUPAC Name:	sodium;(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate
Synonyms:	Homo-Plakotenin Sodium Salt
Molecular Formula:	C25H34O2.Na
Standard InCHIKey:	RUDLRKWXCVBQCI-YNFFRKDSSA-M
Standard InCHI:	InChI=1S/C25H34O2.Na/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23;/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27);/q;+1/p-1/b18-15+;/t16-,17-,21+,22+,23-,25+;/m1./s1
Canonical SMILES:	CCC1=C[C@@H](c2ccccc2)[C@]([C@H]2[C@H]1[C@H](C)C[C@H]2C)(CC)/C=C(/C(=O)[O-])C.[Na+]
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
NPO4331	Plakortis lita	Species	Plakinidae	Eukaryota		Palau		PMID[10479343]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	27.8	%	25356913

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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 NPC475057 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	139
0.1-0.2	1174
0.2-0.3	1550
0.3-0.4	6711
0.4-0.5	14961
0.5-0.6	5223
0.6-0.7	1016
0.7-0.8	104
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.6774	Remote Similarity	NPC474463
0.6777	Remote Similarity	NPC473083
0.6778	Remote Similarity	NPC263385
0.6782	Remote Similarity	NPC155172
0.6782	Remote Similarity	NPC32312

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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 NPC475057 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	157
0.1-0.2	988
0.2-0.3	1124
0.3-0.4	3304
0.4-0.5	2375
0.5-0.6	1043
0.6-0.7	150
0.7-0.8	17
0.8-0.85	3
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
0.5913	Remote Similarity	NPD2192	Approved
0.5913	Remote Similarity	NPD1677	Discontinued
0.5913	Remote Similarity	NPD2197	Approved
0.5917	Remote Similarity	NPD3598	Phase 3
0.5917	Remote Similarity	NPD2652	Approved

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Structure

NPC475057 OpenBabel07101718192D 27 29 0 0 1 0 0 0 0 0999 V2000 3.7709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.1910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0878 -3.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9049 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0388 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0388 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4049 -6.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9049 -7.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -6.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

PubChem CID	21775551
ChEMBL	CHEMBL494657
ZINC

Physicochemical Properties

Molecular Weight:	365.25
ALogP:	0.5787
MLogP:	3.99
XLogP:	9.43
# Rotatable Bonds:	11
Polar Surface Area:	40.13
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	27

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