NPASS Natural Product

Natural Product: NPC51345

Natural Product ID:	NPC51345
Common Name:	Apteniol A
IUPAC Name:	3-[4-[4-(2-carboxyethyl)phenoxy]phenyl]propanoic acid
Synonyms:
Molecular Formula:	C18H18O5
Standard InCHIKey:	UKCHMOVWJBXLBX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H18O5/c19-17(20)11-5-13-1-7-15(8-2-13)23-16-9-3-14(4-10-16)6-12-18(21)22/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22)
Canonical SMILES:	OC(=O)CCc1ccc(cc1)Oc1ccc(cc1)CCC(=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	Reference
NPO14744	Lonchocarpus violaceus	Species	Fabaceae	Eukaryota	UNPD*
NPO17765	Mycale parishi	Species	Mycalidae	Eukaryota	UNPD*
NPO18264	Campanula kemulariae	Species	Campanulaceae	Eukaryota	UNPD*
NPO19574	Potentilla kleiniana	Species	Rosaceae	Eukaryota	UNPD*
NPO19633	Polylepis racemosa	Species	Rosaceae	Eukaryota	UNPD*
NPO6723	Globularia cordifolia	Species	Plantaginaceae	Eukaryota	UNPD*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT364	Organism	Lactuca sativa	Lactuca sativa	Activity	=	40	%	10.1016/j.tet.2005.09.054
NPT364	Organism	Lactuca sativa	Lactuca sativa	Activity	=	25	%	10.1016/j.tet.2005.09.054

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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 NPC51345 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	187
0.1-0.2	943
0.2-0.3	2183
0.3-0.4	5933
0.4-0.5	7571
0.5-0.6	2845
0.6-0.7	7794
0.7-0.8	3301
0.8-0.85	113
0.85-0.9	18
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7863	Intermediate Similarity	NPC21162
0.7863	Intermediate Similarity	NPC321252
0.7863	Intermediate Similarity	NPC252544
0.7863	Intermediate Similarity	NPC473809
0.7863	Intermediate Similarity	NPC34456

Showing 1 to 5 of 200 entries

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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 NPC51345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	205
0.1-0.2	827
0.2-0.3	1139
0.3-0.4	2141
0.4-0.5	2329
0.5-0.6	1428
0.6-0.7	807
0.7-0.8	249
0.8-0.85	24
0.85-0.9	10
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7222	Intermediate Similarity	NPD1182	Approved
0.7226	Intermediate Similarity	NPD1510	Phase 2
0.723	Intermediate Similarity	NPD7768	Phase 2
0.7234	Intermediate Similarity	NPD6667	Approved
0.7234	Intermediate Similarity	NPD6666	Approved

Showing 1 to 5 of 200 entries

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Structure

CID51345 OpenBabel06191715382D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 1 7 1 0 0 0 0 1 13 2 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 2 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11645332
ChEMBL	CHEMBL2269135
ZINC

Physicochemical Properties

Molecular Weight:	314.12
ALogP:	-0.4393
MLogP:	2.89
XLogP:	4.28
# Rotatable Bonds:	10
Polar Surface Area:	83.83
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	23

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