NPASS Natural Product

Natural Product: NPC115144

Natural Product ID:	NPC115144
Common Name:	Trans-2-(3',4'-Dihydroxy-Phenyl)-3-Acetylamino-7-(N-Acetyl-2''-Aminoethyl)-1,4-Benzodioxane
IUPAC Name:	N-[2-[(2S,3R)-2-acetamido-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
Synonyms:
Molecular Formula:	C20H22N2O6
Standard InCHIKey:	MXCCEJSRHCXZMV-UXHICEINSA-N
Standard InCHI:	InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)27-19(20(28-17)22-12(2)24)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
Canonical SMILES:	CC(=N[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)O)O)CCN=C(O)C)O
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
NPO19428	Cicadae periostracum	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	3600	nM	25980909

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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 NPC115144 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	136
0.1-0.2	990
0.2-0.3	3030
0.3-0.4	9362
0.4-0.5	3386
0.5-0.6	5090
0.6-0.7	6534
0.7-0.8	2186
0.8-0.85	149
0.85-0.9	17
0.9-0.95	8
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7935	Intermediate Similarity	NPC139699
0.7945	Intermediate Similarity	NPC30043
0.7945	Intermediate Similarity	NPC469625
0.7945	Intermediate Similarity	NPC309787
0.7945	Intermediate Similarity	NPC470096

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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 NPC115144 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	622
0.2-0.3	928
0.3-0.4	2303
0.4-0.5	2357
0.5-0.6	1621
0.6-0.7	940
0.7-0.8	240
0.8-0.85	17
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7123	Intermediate Similarity	NPD2668	Approved
0.7123	Intermediate Similarity	NPD2667	Approved
0.7126	Intermediate Similarity	NPD3075	Approved
0.7126	Intermediate Similarity	NPD7773	Phase 2
0.7134	Intermediate Similarity	NPD3296	Phase 1

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Structure

CID115144 OpenBabel06191715472D 28 30 0 0 1 0 0 0 0 0999 V2000 -6.0622 -3.5000 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 -2.5981 -0.5000 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 3.4641 -2.0000 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 -2.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 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 1.7321 -2.0000 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 2.5981 -3.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 21 2 3 0 0 0 11 23 1 0 0 0 0 12 22 2 3 0 0 0 12 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 27 1 0 0 0 0 19 14 1 1 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 6 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10643865
ChEMBL	CHEMBL3425987
ZINC

Physicochemical Properties

Molecular Weight:	386.15
ALogP:	-1.8025
MLogP:	2.78
XLogP:	2.636
# Rotatable Bonds:	11
Polar Surface Area:	124.1
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	28

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