Natural Product: NPC281883

Natural Product ID:  NPC281883
Common Name:   Triacetin
IUPAC Name:   2,3-diacetyloxypropyl acetate
Synonyms:   E1518; EASTMAN Triacetin; Enzactin; Glyceryl Triacetate; Triacetin
Molecular Formula:   C9H14O6
Standard InCHIKey:  URAYPUMNDPQOKB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Canonical SMILES:  CC(=O)OC(COC(=O)C)COC(=O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO29613 Cyperi rhizoma NA NA NA TCMSP*
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota TM-MC*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 39.8 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 89.1 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 34.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 316.2 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 1122 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 1059.1 nM PubChem BioAssay data set
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 98.2 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 86.74 % 23571415
NPT2 Others Unspecified Potency 34376.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9688.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6682.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 67683.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5011.9 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3840.1 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 707.9 nM PubChem BioAssay data set

  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 NPC281883 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8966 High Similarity NPC88135
0.8276 Intermediate Similarity NPC127134
0.7647 Intermediate Similarity NPC140229
0.7586 Intermediate Similarity NPC110107
0.75 Intermediate Similarity NPC232172
0.7333 Intermediate Similarity NPC32280
0.7333 Intermediate Similarity NPC41485
0.7333 Intermediate Similarity NPC3693
0.7273 Intermediate Similarity NPC265882
0.7241 Intermediate Similarity NPC23508
0.7222 Intermediate Similarity NPC24967
0.7222 Intermediate Similarity NPC103612
0.7097 Intermediate Similarity NPC166804
0.7097 Intermediate Similarity NPC201132
0.697 Remote Similarity NPC127696
0.6944 Remote Similarity NPC325165
0.6875 Remote Similarity NPC248233
0.6875 Remote Similarity NPC143211
0.6857 Remote Similarity NPC108238
0.6774 Remote Similarity NPC35155
0.6765 Remote Similarity NPC5934
0.6667 Remote Similarity NPC203105
0.6667 Remote Similarity NPC55956
0.6667 Remote Similarity NPC281943
0.6667 Remote Similarity NPC317739
0.6667 Remote Similarity NPC8187
0.6585 Remote Similarity NPC325102
0.6571 Remote Similarity NPC40965
0.6571 Remote Similarity NPC12904
0.6562 Remote Similarity NPC211250
0.6471 Remote Similarity NPC312003
0.6389 Remote Similarity NPC178643
0.6389 Remote Similarity NPC286695
0.6389 Remote Similarity NPC217218
0.6389 Remote Similarity NPC168714
0.6389 Remote Similarity NPC322892
0.6389 Remote Similarity NPC35371
0.6389 Remote Similarity NPC41007
0.6364 Remote Similarity NPC272307
0.6341 Remote Similarity NPC159773
0.6316 Remote Similarity NPC321699
0.6304 Remote Similarity NPC55678
0.6286 Remote Similarity NPC21374
0.6279 Remote Similarity NPC51329
0.625 Remote Similarity NPC28246
0.625 Remote Similarity NPC225963
0.625 Remote Similarity NPC474205
0.6216 Remote Similarity NPC286498
0.6216 Remote Similarity NPC154396
0.6207 Remote Similarity NPC37493
0.6207 Remote Similarity NPC43196
0.6129 Remote Similarity NPC208021
0.6053 Remote Similarity NPC168052
0.6053 Remote Similarity NPC301398
0.6053 Remote Similarity NPC191084
0.6053 Remote Similarity NPC196442
0.6053 Remote Similarity NPC250870
0.6053 Remote Similarity NPC86545
0.6053 Remote Similarity NPC155872
0.6053 Remote Similarity NPC223374
0.6 Remote Similarity NPC180423
0.5938 Remote Similarity NPC8368
0.5897 Remote Similarity NPC80396
0.5897 Remote Similarity NPC80641
0.5897 Remote Similarity NPC313405
0.5897 Remote Similarity NPC154642
0.5897 Remote Similarity NPC5505
0.5862 Remote Similarity NPC137050
0.5854 Remote Similarity NPC81263
0.5854 Remote Similarity NPC94368
0.5833 Remote Similarity NPC287811
0.5833 Remote Similarity NPC302611
0.5814 Remote Similarity NPC144829
0.58 Remote Similarity NPC289979
0.58 Remote Similarity NPC53463
0.58 Remote Similarity NPC469937
0.58 Remote Similarity NPC320588
0.58 Remote Similarity NPC23155
0.5789 Remote Similarity NPC63354
0.5789 Remote Similarity NPC57499
0.5758 Remote Similarity NPC304786
0.575 Remote Similarity NPC128996
0.575 Remote Similarity NPC14608
0.5745 Remote Similarity NPC46254
0.5714 Remote Similarity NPC234005
0.5714 Remote Similarity NPC238135
0.5714 Remote Similarity NPC231957
0.5714 Remote Similarity NPC281043
0.5714 Remote Similarity NPC316272
0.5676 Remote Similarity NPC307739
0.5676 Remote Similarity NPC76217
0.5625 Remote Similarity NPC2419
0.561 Remote Similarity NPC226511
0.561 Remote Similarity NPC316546

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC281883 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9636 Phase 2
0.8276 Intermediate Similarity NPD8989 Approved
0.6765 Remote Similarity NPD901 Approved
0.6765 Remote Similarity NPD8856 Phase 2
0.6667 Remote Similarity NPD900 Approved
0.6591 Remote Similarity NPD6125 Clinical (unspecified phase)
0.617 Remote Similarity NPD1400 Approved
0.617 Remote Similarity NPD1399 Approved
0.6 Remote Similarity NPD9191 Approved
0.5952 Remote Similarity NPD9456 Approved
0.5952 Remote Similarity NPD9457 Approved
0.5833 Remote Similarity NPD8203 Approved
0.5833 Remote Similarity NPD8206 Approved
0.5833 Remote Similarity NPD54 Approved
0.5833 Remote Similarity NPD55 Approved
0.5833 Remote Similarity NPD8204 Approved
0.58 Remote Similarity NPD3728 Approved
0.58 Remote Similarity NPD3730 Approved
0.575 Remote Similarity NPD9131 Discovery
0.5676 Remote Similarity NPD8205 Approved
0.5676 Remote Similarity NPD8202 Approved

Structure

External Identifiers

PubChem CID   5541
ChEMBL   CHEMBL1489254
ZINC  

Physicochemical Properties

Molecular Weight:  218.08
ALogP:  -0.2708
MLogP:  1.79
XLogP:  0.34
# Rotatable Bonds:  11
Polar Surface Area:  78.9
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  15

Download Data

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Biological Activities  
Similar NPs/Drugs