Natural Product: NPC216382

Natural Product ID:  NPC216382
Common Name:   [(2R,3S,4S)-4-Acetyl-3,4-Dimethyl-5-Oxooxolan-2-Yl] Acetate
IUPAC Name:   [(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
Synonyms:  
Molecular Formula:   C10H14O5
Standard InCHIKey:  OYMZTORLGBISLR-RHFNHBFPSA-N
Standard InCHI:  InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3/t5-,8-,10+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1OC(=O)[C@]([C@@H]1C)(C)C(=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
NPO6597 Inula spiraeifolia Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT319 Cell Line B16 Mus musculus IC50 = 4000 nM 10.1016/0960-894X(95)00110-F
NPT4526 Cell Line DA-3 cell line IC50 = 7000 nM 10.1016/0960-894X(95)00110-F
NPT139 Cell Line HT-29 Homo sapiens IC50 = 5000 nM 10.1016/0960-894X(95)00110-F
NPT83 Cell Line MCF7 Homo sapiens IC50 = 6000 nM 10.1016/0960-894X(95)00110-F

  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 NPC216382 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
0.8519 High Similarity NPC233143
0.7419 Intermediate Similarity NPC220894
0.6364 Remote Similarity NPC325102
0.6329 Remote Similarity NPC25802
0.6329 Remote Similarity NPC51135
0.6329 Remote Similarity NPC82492
0.6329 Remote Similarity NPC101138
0.6316 Remote Similarity NPC282440
0.625 Remote Similarity NPC470243
0.6164 Remote Similarity NPC474755
0.6104 Remote Similarity NPC474754
0.6056 Remote Similarity NPC119838
0.6 Remote Similarity NPC179922
0.5902 Remote Similarity NPC305182
0.5857 Remote Similarity NPC157518
0.5857 Remote Similarity NPC306805
0.5857 Remote Similarity NPC215987
0.5857 Remote Similarity NPC295256
0.5849 Remote Similarity NPC321699
0.5833 Remote Similarity NPC221993
0.5823 Remote Similarity NPC1882
0.5797 Remote Similarity NPC268243
0.5775 Remote Similarity NPC473899
0.5769 Remote Similarity NPC469510
0.5763 Remote Similarity NPC308301
0.5741 Remote Similarity NPC14608
0.5682 Remote Similarity NPC41649
0.5672 Remote Similarity NPC132998
0.5663 Remote Similarity NPC478111
0.5652 Remote Similarity NPC306750
0.5641 Remote Similarity NPC70996
0.5636 Remote Similarity NPC316546
0.5634 Remote Similarity NPC469926
0.5634 Remote Similarity NPC476330
0.5625 Remote Similarity NPC60568
0.5606 Remote Similarity NPC198377

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC216382 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
0.6056 Remote Similarity NPD229 Approved
0.5857 Remote Similarity NPD9496 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   100162
ChEMBL   CHEMBL162264
ZINC  

Physicochemical Properties

Molecular Weight:  214.08
ALogP:  0.1116
MLogP:  2.01
XLogP:  0.858
# Rotatable Bonds:  7
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  15

Download Data

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Biological Activities  
Similar NPs/Drugs