Natural Product: NPC124359

Natural Product ID:  NPC124359
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H24N2O2
Standard InCHIKey:  VQYBAEAOOJBSTR-QHSBEEBCSA-N
Standard InCHI:  InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1
Canonical SMILES:  O=C1CCC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3
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
NPO7715 Sophora tonkinensis Species Fabaceae Eukaryota Rhizomes Nanning, Guangxi Province, China 2012-DEC PMID[26132528]
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO26778 Lophophora lewinii Species Cactaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO3430 Sophorae flavescentis radix NA NA NA TCMSP*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TM-MC*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO28669 Cuscuta australis Species Convolvulaceae Eukaryota TCMID*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO20123 Actinidia polygama Species Actinidiaceae Eukaryota TCMID*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO29388 Euchresta strigillosa Species Fabaceae Eukaryota TCMID*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TCMID*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO12908 Euchresta japonica Species Fabaceae Eukaryota TCMID*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO27572 Sophora subprostrata Species Fabaceae Eukaryota TCMID*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO4859 Hosta kiyosumiensis Species Asparagaceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops TC50 > 756.52 nM 26132528
NPT3119 Organism Human coxsackievirus B3 Human coxsackievirus B3 IC50 = 252180 nM 26132528

  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 NPC124359 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 NPC168017
0.9048 High Similarity NPC178632
0.8312 Intermediate Similarity NPC266383
0.8312 Intermediate Similarity NPC180401
0.8312 Intermediate Similarity NPC290231
0.8312 Intermediate Similarity NPC68043
0.8312 Intermediate Similarity NPC271803
0.8312 Intermediate Similarity NPC206241
0.8312 Intermediate Similarity NPC48448
0.8025 Intermediate Similarity NPC80447
0.7053 Intermediate Similarity NPC145707
0.6703 Remote Similarity NPC45906
0.6703 Remote Similarity NPC288415
0.6703 Remote Similarity NPC31313
0.6703 Remote Similarity NPC149908
0.67 Remote Similarity NPC91036
0.6667 Remote Similarity NPC90839
0.663 Remote Similarity NPC93630
0.6522 Remote Similarity NPC81006
0.6505 Remote Similarity NPC100810
0.6505 Remote Similarity NPC144714
0.6484 Remote Similarity NPC268580
0.6311 Remote Similarity NPC220111
0.6262 Remote Similarity NPC472856
0.6234 Remote Similarity NPC228980
0.6234 Remote Similarity NPC243635
0.6234 Remote Similarity NPC151004
0.6195 Remote Similarity NPC271115
0.6161 Remote Similarity NPC309731
0.6136 Remote Similarity NPC127553
0.6136 Remote Similarity NPC255050
0.6105 Remote Similarity NPC255430
0.6087 Remote Similarity NPC308050
0.6061 Remote Similarity NPC322966
0.6024 Remote Similarity NPC112398
0.5979 Remote Similarity NPC277918
0.5922 Remote Similarity NPC280066
0.5825 Remote Similarity NPC301010
0.5798 Remote Similarity NPC266910
0.5789 Remote Similarity NPC120699
0.5789 Remote Similarity NPC127430
0.5784 Remote Similarity NPC312637
0.5778 Remote Similarity NPC306973
0.5714 Remote Similarity NPC472351
0.5701 Remote Similarity NPC475188
0.566 Remote Similarity NPC47076
0.566 Remote Similarity NPC134504
0.5657 Remote Similarity NPC207048
0.5631 Remote Similarity NPC476019
0.5607 Remote Similarity NPC292819

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC124359 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
0.6702 Remote Similarity NPD3176 Clinical (unspecified phase)
0.6237 Remote Similarity NPD612 Discontinued
0.6234 Remote Similarity NPD1821 Approved
0.6234 Remote Similarity NPD1823 Approved
0.6234 Remote Similarity NPD1822 Approved
0.62 Remote Similarity NPD6699 Clinical (unspecified phase)
0.61 Remote Similarity NPD2682 Approved
0.6 Remote Similarity NPD3103 Approved
0.6 Remote Similarity NPD3104 Approved
0.6 Remote Similarity NPD3101 Approved
0.6 Remote Similarity NPD3102 Approved
0.5909 Remote Similarity NPD620 Approved
0.5851 Remote Similarity NPD617 Approved
0.5849 Remote Similarity NPD4825 Clinical (unspecified phase)
0.5824 Remote Similarity NPD355 Phase 2
0.5818 Remote Similarity NPD6920 Discontinued
0.5789 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5784 Remote Similarity NPD6934 Discontinued
0.5755 Remote Similarity NPD3715 Approved
0.5755 Remote Similarity NPD3714 Approved
0.5755 Remote Similarity NPD3713 Approved
0.5644 Remote Similarity NPD621 Discontinued
0.56 Remote Similarity NPD3723 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   12442899
ChEMBL   CHEMBL3590537
ZINC  

Physicochemical Properties

Molecular Weight:  264.18
ALogP:  -2.3449
MLogP:  2.67
XLogP:  0.471
# Rotatable Bonds:  1
Polar Surface Area:  43.78
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  19

Download Data

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