NPASS Natural Product

Natural Product: NPC298757

Natural Product ID:	NPC298757
Common Name:	2-Methoxy-5-(3,4,5-Trimethoxyphenethyl)Phenol
IUPAC Name:	2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
Synonyms:
Molecular Formula:	C18H22O5
Standard InCHIKey:	UXDFUVFNIAJEGM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3
Canonical SMILES:	COc1cc(CCc2ccc(c(c2)O)OC)cc(c1OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11889	Dendrobium chrysanthum	Species	Orchidaceae	Eukaryota	TM-MC*
NPO18039	Herba dendrobii	NA	NA	NA	TCMID*
NPO20900	Dendrobium chrysotoxum	Species	Orchidaceae	Eukaryota	TM-MC*
NPO2188	Dendrobium candidum	Species	Orchidaceae	Eukaryota	TM-MC*
NPO23332	Dendrobium fimbriatum	Species	Orchidaceae	Eukaryota	TM-MC*
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota	TM-MC*
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	TM-MC*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
ED50	5
IC50	13
Others	8

Activity Type	# Activity
Cell Line	9
Individual Protein	1
Others	5
Protein Complex	1
Protein Family	10

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	50	nM	1552500
NPT137	Cell Line	L1210	Mus musculus	IC50	=	70	nM	1552500
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	0.081	nM	1875350
NPT168	Cell Line	P388	Mus musculus	IC50	=	110	nM	11140732
NPT2	Others	Unspecified		IC50	=	2100	nM	9572894
NPT2	Others	Unspecified		Inhibition	=	77	%	9572894
NPT2	Others	Unspecified		IC50	=	1600	nM	19135763
NPT2	Others	Unspecified		Activity	=	67	%	19135763
NPT2	Others	Unspecified		Activity	=	49	%	19135763
NPT3597	Individual Protein	Tubulin beta chain	Bos taurus	IC50	=	630	nM	8164254

Showing 1 to 10 of 26 entries

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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 NPC298757 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	255
0.1-0.2	1151
0.2-0.3	2774
0.3-0.4	8480
0.4-0.5	4713
0.5-0.6	2574
0.6-0.7	4649
0.7-0.8	4642
0.8-0.85	883
0.85-0.9	452
0.9-0.95	242
0.95-1	74

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Similarity Score	Similarity Level	Natural Product ID
0.9147	High Similarity	NPC202846
0.9147	High Similarity	NPC16435
0.9147	High Similarity	NPC248727
0.9147	High Similarity	NPC265433
0.9147	High Similarity	NPC143139

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 NPC298757 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	257
0.1-0.2	904
0.2-0.3	1491
0.3-0.4	2698
0.4-0.5	1886
0.5-0.6	1016
0.6-0.7	698
0.7-0.8	191
0.8-0.85	9
0.85-0.9	10
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7042	Intermediate Similarity	NPD6233	Phase 2
0.7042	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD5058	Phase 3
0.705	Intermediate Similarity	NPD4624	Approved
0.7051	Intermediate Similarity	NPD6788	Approved

Showing 1 to 5 of 200 entries

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Structure

CID298757 OpenBabel06191716102D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -3.4641 1.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 0.8660 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 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	356759
ChEMBL	CHEMBL10557
ZINC

Physicochemical Properties

Molecular Weight:	318.15
ALogP:	-0.5427
MLogP:	2.89
XLogP:	3.159
# Rotatable Bonds:	12
Polar Surface Area:	57.15
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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