Natural Product: NPC40805

Natural Product ID:  NPC40805
Common Name:   Tulipaline A
IUPAC Name:   3-methylideneoxolan-2-one
Synonyms:  
Molecular Formula:   C5H6O2
Standard InCHIKey:  GSLDEZOOOSBFGP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
Canonical SMILES:  C=C1CCOC1=O
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
NPO17118 Toronia toru Species Proteaceae Eukaryota New Zealand PMID[9214736]
NPO11984 Tulipa gesneriana Species Liliaceae Eukaryota TCM_Taiwan*
NPO914 Smilacis glabrae rhixoma NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.09 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.17 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.01 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.04 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.1 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.32 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.7 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.39 ug/ml 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 47.9 % 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 33.5 % 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 22.2 % 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 38.8 % 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 57.2 % 10509909
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 71.6 % 10509909
NPT308 Cell Line CAKI-1 Homo sapiens LC50 = 55400 nM 15482940
NPT308 Cell Line CAKI-1 Homo sapiens LC50 = 49200 nM 15482940
NPT2 Others Unspecified LC50 = 39300 nM 15482940
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 10 mm 9214736
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 0 mm 9214736
NPT19 Organism Escherichia coli Escherichia coli IZ = 5 mm 9214736
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 9214736
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 4 mm 9214736
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 0 mm 9214736
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes IZ = 8 mm 9214736
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes IZ = 0 mm 9214736
NPT168 Cell Line P388 Mus musculus IC50 = 0.8 ug/ml 9214736
NPT2 Others Unspecified Inhibition = 5 % 20729083
NPT2 Others Unspecified IC50 = 28800 nM 22985027
NPT116 Cell Line HL-60 Homo sapiens IC50 = 35000 nM 22985027
NPT91 Cell Line KB Homo sapiens ED50 = 15 ug/ml 691007
NPT2 Others Unspecified ED50 = 16 ug/ml 1249811

  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 NPC40805 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
0.9268 High Similarity NPC190649
0.6957 Remote Similarity NPC159773
0.6897 Remote Similarity NPC474658
0.6875 Remote Similarity NPC312547
0.6863 Remote Similarity NPC15789
0.6809 Remote Similarity NPC169098
0.6667 Remote Similarity NPC135698
0.6591 Remote Similarity NPC65353
0.6538 Remote Similarity NPC236338
0.6531 Remote Similarity NPC51329
0.6522 Remote Similarity NPC147824
0.65 Remote Similarity NPC234005
0.6471 Remote Similarity NPC68577
0.6452 Remote Similarity NPC194871
0.6441 Remote Similarity NPC151648
0.6349 Remote Similarity NPC470256
0.6346 Remote Similarity NPC223675
0.6271 Remote Similarity NPC309408
0.625 Remote Similarity NPC476591
0.625 Remote Similarity NPC88877
0.6222 Remote Similarity NPC9290
0.6136 Remote Similarity NPC63354
0.6102 Remote Similarity NPC286189
0.6078 Remote Similarity NPC26600
0.6078 Remote Similarity NPC47946
0.6066 Remote Similarity NPC473737
0.6066 Remote Similarity NPC68110
0.6061 Remote Similarity NPC163003
0.6038 Remote Similarity NPC122212
0.6038 Remote Similarity NPC137419
0.6032 Remote Similarity NPC248125
0.6 Remote Similarity NPC130953
0.6 Remote Similarity NPC98519
0.6 Remote Similarity NPC79756
0.597 Remote Similarity NPC269206
0.597 Remote Similarity NPC58956
0.597 Remote Similarity NPC295633
0.5965 Remote Similarity NPC173157
0.5962 Remote Similarity NPC197467
0.5938 Remote Similarity NPC203335
0.5938 Remote Similarity NPC21998
0.5926 Remote Similarity NPC275316
0.5882 Remote Similarity NPC140287
0.5882 Remote Similarity NPC476590
0.5882 Remote Similarity NPC476355
0.5882 Remote Similarity NPC48641
0.5882 Remote Similarity NPC143979
0.5882 Remote Similarity NPC320537
0.5882 Remote Similarity NPC114727
0.5873 Remote Similarity NPC131174
0.5862 Remote Similarity NPC51846
0.5854 Remote Similarity NPC283626
0.5806 Remote Similarity NPC210303
0.5806 Remote Similarity NPC44343
0.5806 Remote Similarity NPC179087
0.5806 Remote Similarity NPC2328
0.58 Remote Similarity NPC57923
0.58 Remote Similarity NPC187922
0.5797 Remote Similarity NPC193351
0.5797 Remote Similarity NPC155587
0.5797 Remote Similarity NPC138408
0.5797 Remote Similarity NPC161038
0.5797 Remote Similarity NPC226669
0.5778 Remote Similarity NPC217161
0.5769 Remote Similarity NPC172042
0.5769 Remote Similarity NPC270706
0.5763 Remote Similarity NPC135863
0.5763 Remote Similarity NPC293437
0.5763 Remote Similarity NPC249850
0.5714 Remote Similarity NPC151919
0.5714 Remote Similarity NPC123357
0.5714 Remote Similarity NPC123360
0.5714 Remote Similarity NPC68819
0.5714 Remote Similarity NPC127118
0.5714 Remote Similarity NPC281043
0.5714 Remote Similarity NPC209113
0.5714 Remote Similarity NPC301207
0.5714 Remote Similarity NPC203382
0.5714 Remote Similarity NPC235906
0.5714 Remote Similarity NPC191643
0.569 Remote Similarity NPC478117
0.5672 Remote Similarity NPC202011
0.5667 Remote Similarity NPC189700
0.5667 Remote Similarity NPC21946
0.5667 Remote Similarity NPC254095
0.566 Remote Similarity NPC87137
0.566 Remote Similarity NPC128280
0.5652 Remote Similarity NPC122676
0.5645 Remote Similarity NPC220894
0.5636 Remote Similarity NPC27264
0.5634 Remote Similarity NPC320630
0.5634 Remote Similarity NPC470240
0.5634 Remote Similarity NPC171204
0.5634 Remote Similarity NPC51809
0.5634 Remote Similarity NPC141789
0.5634 Remote Similarity NPC187568
0.5634 Remote Similarity NPC116177
0.5634 Remote Similarity NPC49302
0.5634 Remote Similarity NPC476028
0.5634 Remote Similarity NPC176329
0.5634 Remote Similarity NPC275530
0.5634 Remote Similarity NPC208223
0.5634 Remote Similarity NPC41780
0.5634 Remote Similarity NPC474818
0.5634 Remote Similarity NPC125365
0.5634 Remote Similarity NPC7563
0.5634 Remote Similarity NPC97516
0.5634 Remote Similarity NPC65603
0.5634 Remote Similarity NPC476794
0.5625 Remote Similarity NPC226511
0.5625 Remote Similarity NPC133904
0.5625 Remote Similarity NPC182794
0.5606 Remote Similarity NPC287705
0.5606 Remote Similarity NPC218477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC40805 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
0.6415 Remote Similarity NPD6927 Phase 3
0.64 Remote Similarity NPD9378 Approved
0.6042 Remote Similarity NPD8839 Phase 3
0.5926 Remote Similarity NPD9437 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   68352
ChEMBL   CHEMBL275748
ZINC  

Physicochemical Properties

Molecular Weight:  98.04
ALogP:  0.688
MLogP:  1.79
XLogP:  0.334
# Rotatable Bonds:  0
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Biological Activities  
Similar NPs/Drugs