NPASS Natural Product

Natural Product: NPC114102

Natural Product ID:	NPC114102
Common Name:	N-(4-Hydroxyphenethyl)-3-(4-Hydroxy-3-Methoxyphenyl)Propanamide
IUPAC Name:	3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
Synonyms:
Molecular Formula:	C18H21NO4
Standard InCHIKey:	XLIPDHTUSRZSKE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)
Canonical SMILES:	COc1cc(CCC(=NCCc2ccc(cc2)O)O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11081	Baccharis grandicapitulata	Species	Asteraceae	Eukaryota	UNPD*
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota	UNPD*
NPO11646	Morella pensylvanica	Species	Myricaceae	Eukaryota	UNPD*
NPO11967	Delphinium giraldii	Species	Ranunculaceae	Eukaryota	UNPD*
NPO12223	Stellaria media	Species	Caryophyllaceae	Eukaryota	UNPD*
NPO12870	Curcuma aeruginosa	Species	Zingiberaceae	Eukaryota	UNPD*
NPO12914	Sarcophyton flexuosum	Species	Alcyoniidae	Eukaryota	UNPD*
NPO13358	Piper brachystachyum	Species	Piperaceae	Eukaryota	UNPD*
NPO13737	Tephroseris kirilowii	Species	Asteraceae	Eukaryota	UNPD*
NPO14233	Ormosia dasycarpa	Species	Limoniidae	Eukaryota	UNPD*

Showing 1 to 10 of 51 entries

Previous1 2 3 4 5 6Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT741	Individual Protein	Tyrosinase	Homo sapiens	Inhibition	=	28	%	16442796

Showing 1 to 1 of 1 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 NPC114102 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	121
0.1-0.2	947
0.2-0.3	3355
0.3-0.4	9587
0.4-0.5	3062
0.5-0.6	5800
0.6-0.7	6030
0.7-0.8	1681
0.8-0.85	236
0.85-0.9	44
0.9-0.95	20
0.95-1	6

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8134	Intermediate Similarity	NPC292056
0.8134	Intermediate Similarity	NPC236791
0.8134	Intermediate Similarity	NPC111247
0.8134	Intermediate Similarity	NPC106511
0.8134	Intermediate Similarity	NPC210355

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 NPC114102 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	642
0.2-0.3	961
0.3-0.4	2032
0.4-0.5	2497
0.5-0.6	1722
0.6-0.7	912
0.7-0.8	250
0.8-0.85	20
0.85-0.9	0
0.9-0.95	3
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7132	Intermediate Similarity	NPD6580	Approved
0.7132	Intermediate Similarity	NPD2486	Discontinued
0.7133	Intermediate Similarity	NPD4110	Phase 3
0.7133	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5929	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID114102 OpenBabel06191715472D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 7.7942 0.5000 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 9.5263 1.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 23 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 3 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16119667
ChEMBL	CHEMBL206409
ZINC

Physicochemical Properties

Molecular Weight:	315.15
ALogP:	-0.9138
MLogP:	2.89
XLogP:	2.854
# Rotatable Bonds:	11
Polar Surface Area:	82.28
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	23

Download Data

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