Natural Product: NPC144714

Natural Product ID:  NPC144714
Common Name:   n.a.
IUPAC Name:  
Synonyms:   (+)-12Alpha-Hydroxysophocarpine
Molecular Formula:   C15H22N2O2
Standard InCHIKey:  RAGVUCIHXGJGEQ-YLXLXVFQSA-N
Standard InCHI:  InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12-,14-,15-/m0/s1
Canonical SMILES:  O[C@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3[C@H]1[C@H](C2)CCC3
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]
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae 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 = 40.8 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 28 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 4.6 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 0 % 16364643
NPT65 Cell Line HepG2 Homo sapiens Activity >= 25 % 16364643
NPT616 Cell Line MDCK Canis lupus familiaris TC50 = 478.83 nM 26132528
NPT742 Organism Influenza A virus Influenza A virus IC50 = 84700 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 NPC144714 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
1.0 High Similarity NPC100810
0.9677 High Similarity NPC91036
0.9588 High Similarity NPC472856
0.8936 High Similarity NPC145707
0.7849 Intermediate Similarity NPC127430
0.7849 Intermediate Similarity NPC120699
0.7629 Intermediate Similarity NPC207048
0.7449 Intermediate Similarity NPC143344
0.7449 Intermediate Similarity NPC78058
0.7449 Intermediate Similarity NPC61321
0.7449 Intermediate Similarity NPC234822
0.7449 Intermediate Similarity NPC135639
0.7447 Intermediate Similarity NPC308050
0.7216 Intermediate Similarity NPC209232
0.7075 Intermediate Similarity NPC476261
0.7075 Intermediate Similarity NPC471635
0.7075 Intermediate Similarity NPC119225
0.7075 Intermediate Similarity NPC470382
0.7075 Intermediate Similarity NPC25033
0.7059 Intermediate Similarity NPC168017
0.6923 Remote Similarity NPC178632
0.6701 Remote Similarity NPC34672
0.67 Remote Similarity NPC476560
0.6667 Remote Similarity NPC473695
0.6667 Remote Similarity NPC473446
0.6637 Remote Similarity NPC473254
0.6602 Remote Similarity NPC475975
0.66 Remote Similarity NPC268580
0.6579 Remote Similarity NPC477000
0.6579 Remote Similarity NPC477001
0.6566 Remote Similarity NPC244256
0.6566 Remote Similarity NPC86452
0.6531 Remote Similarity NPC63284
0.6505 Remote Similarity NPC124359
0.6465 Remote Similarity NPC320667
0.6465 Remote Similarity NPC214125
0.646 Remote Similarity NPC77703
0.6457 Remote Similarity NPC262880
0.6457 Remote Similarity NPC247902
0.6404 Remote Similarity NPC473289
0.6311 Remote Similarity NPC288629
0.6283 Remote Similarity NPC270813
0.6228 Remote Similarity NPC316730
0.6154 Remote Similarity NPC75523
0.6117 Remote Similarity NPC132858
0.6117 Remote Similarity NPC77890
0.6117 Remote Similarity NPC267203
0.6111 Remote Similarity NPC324506
0.6098 Remote Similarity NPC474984
0.6095 Remote Similarity NPC255430
0.6082 Remote Similarity NPC23721
0.6071 Remote Similarity NPC276822
0.6068 Remote Similarity NPC318544
0.6066 Remote Similarity NPC474995
0.6063 Remote Similarity NPC315188
0.6017 Remote Similarity NPC470073
0.6017 Remote Similarity NPC133420
0.6016 Remote Similarity NPC478137
0.6 Remote Similarity NPC207820
0.6 Remote Similarity NPC277341
0.6 Remote Similarity NPC226982
0.6 Remote Similarity NPC476276
0.5983 Remote Similarity NPC50815
0.5983 Remote Similarity NPC247060
0.5968 Remote Similarity NPC272166
0.5965 Remote Similarity NPC289140
0.5962 Remote Similarity NPC90839
0.595 Remote Similarity NPC274895
0.5946 Remote Similarity NPC47230
0.5946 Remote Similarity NPC17143
0.5941 Remote Similarity NPC470993
0.5941 Remote Similarity NPC470992
0.594 Remote Similarity NPC41162
0.5935 Remote Similarity NPC469865
0.5913 Remote Similarity NPC475646
0.5882 Remote Similarity NPC475239
0.5868 Remote Similarity NPC159367
0.5859 Remote Similarity NPC13351
0.5859 Remote Similarity NPC477140
0.5859 Remote Similarity NPC477143
0.5847 Remote Similarity NPC471083
0.5833 Remote Similarity NPC57163
0.5833 Remote Similarity NPC55462
0.5833 Remote Similarity NPC476328
0.5833 Remote Similarity NPC116881
0.5827 Remote Similarity NPC474006
0.5827 Remote Similarity NPC470300
0.5818 Remote Similarity NPC473525
0.5806 Remote Similarity NPC314550
0.5798 Remote Similarity NPC476877
0.5781 Remote Similarity NPC470788
0.5776 Remote Similarity NPC476344
0.5766 Remote Similarity NPC99864
0.5766 Remote Similarity NPC316186
0.5763 Remote Similarity NPC188785
0.5752 Remote Similarity NPC110875
0.5752 Remote Similarity NPC118844
0.5752 Remote Similarity NPC299808
0.5752 Remote Similarity NPC72183
0.575 Remote Similarity NPC470596
0.5727 Remote Similarity NPC322672
0.5726 Remote Similarity NPC91604
0.5714 Remote Similarity NPC317654
0.5714 Remote Similarity NPC176012
0.5714 Remote Similarity NPC475610
0.5714 Remote Similarity NPC96010
0.5702 Remote Similarity NPC476876
0.5702 Remote Similarity NPC93027
0.5701 Remote Similarity NPC288415
0.5701 Remote Similarity NPC149908
0.5701 Remote Similarity NPC45906
0.5701 Remote Similarity NPC31313
0.5695 Remote Similarity NPC317377
0.5695 Remote Similarity NPC322372
0.5695 Remote Similarity NPC321485
0.5695 Remote Similarity NPC319334
0.5695 Remote Similarity NPC327517
0.5693 Remote Similarity NPC120420
0.5691 Remote Similarity NPC473578
0.569 Remote Similarity NPC476903
0.569 Remote Similarity NPC475503
0.5686 Remote Similarity NPC26932
0.5678 Remote Similarity NPC477964
0.5669 Remote Similarity NPC28280
0.5669 Remote Similarity NPC172197
0.5669 Remote Similarity NPC274293
0.5669 Remote Similarity NPC304646
0.5667 Remote Similarity NPC474563
0.5667 Remote Similarity NPC241879
0.5656 Remote Similarity NPC176773
0.5656 Remote Similarity NPC46981
0.5648 Remote Similarity NPC93630
0.5644 Remote Similarity NPC97614
0.5641 Remote Similarity NPC474164
0.5636 Remote Similarity NPC319913
0.5631 Remote Similarity NPC470994
0.5625 Remote Similarity NPC34754
0.562 Remote Similarity NPC469604
0.562 Remote Similarity NPC212874
0.562 Remote Similarity NPC44514
0.561 Remote Similarity NPC475150
0.561 Remote Similarity NPC470595
0.561 Remote Similarity NPC470072
0.5606 Remote Similarity NPC314192
0.5603 Remote Similarity NPC150041
0.56 Remote Similarity NPC143173

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC144714 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
0.6117 Remote Similarity NPD529 Approved
0.6016 Remote Similarity NPD1376 Discontinued
0.5968 Remote Similarity NPD1000 Clinical (unspecified phase)
0.5966 Remote Similarity NPD7333 Discontinued
0.5826 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5766 Remote Similarity NPD8415 Approved
0.5725 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5639 Remote Similarity NPD8273 Phase 1
0.5606 Remote Similarity NPD5579 Approved
0.5606 Remote Similarity NPD5576 Approved

Structure

External Identifiers

PubChem CID   44408595
ChEMBL   CHEMBL441175
ZINC  

Physicochemical Properties

Molecular Weight:  262.17
ALogP:  -1.5142
MLogP:  2.67
XLogP:  0.506
# 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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