Natural Product: NPC127430

Natural Product ID:  NPC127430
Common Name:   Sophocarpine
IUPAC Name:  
Synonyms:   Sophocarpine
Molecular Formula:   C15H22N2O
Standard InCHIKey:  AAGFPTSOPGCENQ-JLNYLFASSA-N
Standard InCHI:  InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
Canonical SMILES:  O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[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]
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*
NPO17736 Fructussophorae NA NA NA TCMSP*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO5900 Sophorae tonkinensis radix et rhizome NA NA NA TCMSP*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO3430 Sophorae flavescentis radix NA NA NA TCMSP*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TM-MC*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TCM_Taiwan*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO7715 Sophora tonkinensis Species Fabaceae Eukaryota TCM_Taiwan*
NPO18668 Asimina parviflora Species Annonaceae 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 = 57.2 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 21.6 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 34.6 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 31.4 % 16364643
NPT65 Cell Line HepG2 Homo sapiens Activity >= 25 % 16364643
NPT2 Others Unspecified FC = 3.47 21036613
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 200000 nM 21036613
NPT2 Others Unspecified Inhibition = 21.6 % 21218816
NPT2 Others Unspecified Potency 8407.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 0.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 749.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.2 nM PubChem BioAssay data set
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 NPC127430 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 NPC120699
0.9459 High Similarity NPC308050
0.9359 High Similarity NPC78058
0.9359 High Similarity NPC61321
0.9359 High Similarity NPC234822
0.9359 High Similarity NPC135639
0.9359 High Similarity NPC143344
0.9359 High Similarity NPC207048
0.8588 High Similarity NPC145707
0.825 Intermediate Similarity NPC268580
0.8205 Intermediate Similarity NPC63284
0.8111 Intermediate Similarity NPC91036
0.8101 Intermediate Similarity NPC214125
0.8101 Intermediate Similarity NPC320667
0.7849 Intermediate Similarity NPC100810
0.7849 Intermediate Similarity NPC144714
0.7778 Intermediate Similarity NPC244256
0.7778 Intermediate Similarity NPC86452
0.759 Intermediate Similarity NPC267203
0.759 Intermediate Similarity NPC77890
0.759 Intermediate Similarity NPC132858
0.7526 Intermediate Similarity NPC472856
0.7326 Intermediate Similarity NPC255430
0.7159 Intermediate Similarity NPC57163
0.7159 Intermediate Similarity NPC116881
0.6923 Remote Similarity NPC206660
0.6883 Remote Similarity NPC477461
0.6883 Remote Similarity NPC477459
0.6753 Remote Similarity NPC42477
0.6711 Remote Similarity NPC231129
0.6707 Remote Similarity NPC271803
0.6707 Remote Similarity NPC266383
0.6707 Remote Similarity NPC68043
0.6707 Remote Similarity NPC180401
0.6707 Remote Similarity NPC206241
0.6707 Remote Similarity NPC290231
0.6707 Remote Similarity NPC48448
0.663 Remote Similarity NPC157479
0.6623 Remote Similarity NPC82919
0.6522 Remote Similarity NPC147513
0.65 Remote Similarity NPC476559
0.6463 Remote Similarity NPC477460
0.6463 Remote Similarity NPC76869
0.6374 Remote Similarity NPC215474
0.6355 Remote Similarity NPC143173
0.6344 Remote Similarity NPC76283
0.6322 Remote Similarity NPC80447
0.625 Remote Similarity NPC252684
0.6136 Remote Similarity NPC34672
0.6133 Remote Similarity NPC151004
0.6133 Remote Similarity NPC228980
0.6133 Remote Similarity NPC243635
0.6087 Remote Similarity NPC90150
0.6076 Remote Similarity NPC385
0.6042 Remote Similarity NPC305602
0.6042 Remote Similarity NPC17497
0.6 Remote Similarity NPC133923
0.6 Remote Similarity NPC25513
0.5978 Remote Similarity NPC476560
0.5934 Remote Similarity NPC473695
0.5934 Remote Similarity NPC473446
0.5862 Remote Similarity NPC472543
0.5806 Remote Similarity NPC209232
0.5789 Remote Similarity NPC124359
0.5784 Remote Similarity NPC476261
0.5784 Remote Similarity NPC470382
0.5784 Remote Similarity NPC25033
0.5784 Remote Similarity NPC471635
0.5784 Remote Similarity NPC119225
0.5761 Remote Similarity NPC28529
0.57 Remote Similarity NPC473056
0.566 Remote Similarity NPC474001
0.5631 Remote Similarity NPC256452

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC127430 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
0.759 Intermediate Similarity NPD529 Approved
0.6163 Remote Similarity NPD816 Approved
0.6163 Remote Similarity NPD815 Approved
0.6133 Remote Similarity NPD1822 Approved
0.6133 Remote Similarity NPD1821 Approved
0.6133 Remote Similarity NPD1823 Approved
0.5963 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3550 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3549 Approved
0.5882 Remote Similarity NPD3547 Approved

Structure

External Identifiers

PubChem CID   115269
ChEMBL   CHEMBL377725
ZINC  

Physicochemical Properties

Molecular Weight:  246.17
ALogP:  -0.7479
MLogP:  2.78
XLogP:  1.27
# Rotatable Bonds:  0
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  18

Download Data

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