Natural Product: NPC91036

Natural Product ID:  NPC91036
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H22N2O2
Standard InCHIKey:  HAPHBHKQJIPUEP-WHPHWUKISA-N
Standard InCHI:  InChI=1S/C15H22N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,5,10-13,15,18H,2-4,6-9H2/t10-,11-,12+,13+,15-/m0/s1
Canonical SMILES:  O[C@@H]1CN2CCC[C@@H]3[C@H]2[C@H](C1)[C@H]1CC=CC(=O)N1C3
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]
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO30647 Sophora vicllfolia Species Fabaceae Eukaryota TCM_Taiwan*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO3430 Sophorae flavescentis radix NA NA NA TCMSP*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO18668 Asimina parviflora Species Annonaceae 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
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 24.5 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 0 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 5.7 % 16364643
NPT65 Cell Line HepG2 Homo sapiens Activity >= 25 % 16364643
NPT189 Cell Line Vero Chlorocebus aethiops TC50 > 762.34 nM 26132528
NPT3119 Organism Human coxsackievirus B3 Human coxsackievirus B3 IC50 = 197220 nM 26132528
NPT91 Cell Line KB Homo sapiens IC50 > 40000 nM 26865176
NPT2 Others Unspecified IC50 > 40000 nM 26865176
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 40000 nM 26865176
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 26865176

  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 NPC91036 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
0.9677 High Similarity NPC144714
0.9677 High Similarity NPC100810
0.9278 High Similarity NPC472856
0.9231 High Similarity NPC145707
0.8111 Intermediate Similarity NPC120699
0.8111 Intermediate Similarity NPC127430
0.7872 Intermediate Similarity NPC207048
0.7692 Intermediate Similarity NPC308050
0.7684 Intermediate Similarity NPC143344
0.7684 Intermediate Similarity NPC78058
0.7684 Intermediate Similarity NPC135639
0.7684 Intermediate Similarity NPC234822
0.7684 Intermediate Similarity NPC61321
0.7447 Intermediate Similarity NPC209232
0.7282 Intermediate Similarity NPC25033
0.7282 Intermediate Similarity NPC476261
0.7282 Intermediate Similarity NPC470382
0.7282 Intermediate Similarity NPC471635
0.7282 Intermediate Similarity NPC119225
0.7273 Intermediate Similarity NPC168017
0.7129 Intermediate Similarity NPC178632
0.6915 Remote Similarity NPC34672
0.6804 Remote Similarity NPC268580
0.6771 Remote Similarity NPC244256
0.6771 Remote Similarity NPC86452
0.6737 Remote Similarity NPC63284
0.67 Remote Similarity NPC124359
0.6667 Remote Similarity NPC214125
0.6667 Remote Similarity NPC320667
0.646 Remote Similarity NPC477000
0.646 Remote Similarity NPC477001
0.64 Remote Similarity NPC476560
0.6372 Remote Similarity NPC473254
0.6364 Remote Similarity NPC473695
0.6364 Remote Similarity NPC473446
0.6311 Remote Similarity NPC475975
0.63 Remote Similarity NPC132858
0.63 Remote Similarity NPC267203
0.63 Remote Similarity NPC77890
0.6286 Remote Similarity NPC324506
0.6283 Remote Similarity NPC473289
0.6277 Remote Similarity NPC23721
0.6275 Remote Similarity NPC255430
0.622 Remote Similarity NPC247902
0.622 Remote Similarity NPC262880
0.6195 Remote Similarity NPC77703
0.6167 Remote Similarity NPC478137
0.6161 Remote Similarity NPC270813
0.6154 Remote Similarity NPC476276
0.6154 Remote Similarity NPC207820
0.6139 Remote Similarity NPC90839
0.6126 Remote Similarity NPC289140
0.6122 Remote Similarity NPC470992
0.6122 Remote Similarity NPC470993
0.6111 Remote Similarity NPC17143
0.6111 Remote Similarity NPC47230
0.6106 Remote Similarity NPC316730
0.6102 Remote Similarity NPC274895
0.6066 Remote Similarity NPC288629
0.6034 Remote Similarity NPC75523
0.6034 Remote Similarity NPC475239
0.6017 Remote Similarity NPC159367
0.6 Remote Similarity NPC116881
0.6 Remote Similarity NPC57163
0.6 Remote Similarity NPC13351
0.5984 Remote Similarity NPC474984
0.5983 Remote Similarity NPC476328
0.5981 Remote Similarity NPC473525
0.5968 Remote Similarity NPC474006
0.595 Remote Similarity NPC474995
0.5948 Remote Similarity NPC476877
0.5948 Remote Similarity NPC318544
0.5897 Remote Similarity NPC470596
0.5897 Remote Similarity NPC133420
0.5897 Remote Similarity NPC470073
0.5888 Remote Similarity NPC322672
0.5877 Remote Similarity NPC91604
0.5865 Remote Similarity NPC45906
0.5865 Remote Similarity NPC31313
0.5865 Remote Similarity NPC149908
0.5865 Remote Similarity NPC288415
0.5862 Remote Similarity NPC176012
0.5859 Remote Similarity NPC26932
0.5857 Remote Similarity NPC276822
0.5856 Remote Similarity NPC93027
0.5847 Remote Similarity NPC476876
0.5841 Remote Similarity NPC476903
0.5833 Remote Similarity NPC473578
0.5827 Remote Similarity NPC315188
0.5826 Remote Similarity NPC477964
0.5816 Remote Similarity NPC97614
0.5812 Remote Similarity NPC241879
0.581 Remote Similarity NPC93630
0.58 Remote Similarity NPC470994
0.5798 Remote Similarity NPC176773
0.5798 Remote Similarity NPC46981
0.5794 Remote Similarity NPC319913
0.5789 Remote Similarity NPC474164
0.5763 Remote Similarity NPC212874
0.575 Remote Similarity NPC470595
0.5738 Remote Similarity NPC143173
0.5736 Remote Similarity NPC314192
0.5728 Remote Similarity NPC473971
0.5728 Remote Similarity NPC475363
0.5728 Remote Similarity NPC473972
0.5726 Remote Similarity NPC247060
0.5726 Remote Similarity NPC50815
0.5726 Remote Similarity NPC272166
0.5714 Remote Similarity NPC41162
0.5714 Remote Similarity NPC81006
0.5714 Remote Similarity NPC471109
0.5714 Remote Similarity NPC277341
0.5714 Remote Similarity NPC226982
0.5704 Remote Similarity NPC313348
0.5704 Remote Similarity NPC475987
0.5699 Remote Similarity NPC112398
0.5691 Remote Similarity NPC469865
0.569 Remote Similarity NPC135799
0.5684 Remote Similarity NPC206660
0.5676 Remote Similarity NPC53240
0.5662 Remote Similarity NPC99864
0.566 Remote Similarity NPC473810
0.5656 Remote Similarity NPC63511
0.5652 Remote Similarity NPC475646
0.5652 Remote Similarity NPC140300
0.5648 Remote Similarity NPC76283
0.5645 Remote Similarity NPC469597
0.5638 Remote Similarity NPC477459
0.5638 Remote Similarity NPC477461
0.563 Remote Similarity NPC476921
0.5625 Remote Similarity NPC110875
0.5625 Remote Similarity NPC477143
0.5625 Remote Similarity NPC477140
0.5625 Remote Similarity NPC118844
0.5625 Remote Similarity NPC72183
0.5625 Remote Similarity NPC299808
0.561 Remote Similarity NPC476875
0.561 Remote Similarity NPC474431
0.561 Remote Similarity NPC474411
0.5606 Remote Similarity NPC96010
0.5606 Remote Similarity NPC317654
0.56 Remote Similarity NPC322372
0.56 Remote Similarity NPC327517
0.56 Remote Similarity NPC321485
0.56 Remote Similarity NPC319334
0.56 Remote Similarity NPC317377
0.56 Remote Similarity NPC145501

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC91036 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
0.63 Remote Similarity NPD529 Approved
0.5982 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5847 Remote Similarity NPD7333 Discontinued
0.5772 Remote Similarity NPD1376 Discontinued
0.5736 Remote Similarity NPD5576 Approved
0.5736 Remote Similarity NPD5579 Approved
0.5726 Remote Similarity NPD1000 Clinical (unspecified phase)
0.5669 Remote Similarity NPD7522 Discontinued
0.5662 Remote Similarity NPD8415 Approved

Structure

External Identifiers

PubChem CID   12133310
ChEMBL   CHEMBL382625
ZINC  

Physicochemical Properties

Molecular Weight:  262.17
ALogP:  -0.9706
MLogP:  2.67
XLogP:  0.24
# 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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