Natural Product: NPC94881

Natural Product ID:  NPC94881
Common Name:   Solanine
IUPAC Name:  
Synonyms:   Solanine
Molecular Formula:   C45H73NO15
Standard InCHIKey:  ZGVSETXHNHBTRK-OTYSSXIJSA-N
Standard InCHI:  InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)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
NPO23323 Dianthus superbus Species Caryophyllaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT207 Protein Family MAP kinase p38 Homo sapiens Inhibition = 25 % 18157122
NPT2 Others Unspecified Inhibition = 25 % 18157122
NPT2 Others Unspecified Inhibition > 65 % 18157122

  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 NPC94881 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 NPC48886
1.0 High Similarity NPC265275
0.873 High Similarity NPC122819
0.8661 High Similarity NPC150057
0.8661 High Similarity NPC147753
0.8651 High Similarity NPC15249
0.8651 High Similarity NPC25455
0.8618 High Similarity NPC296686
0.8397 Intermediate Similarity NPC287885
0.822 Intermediate Similarity NPC232054
0.822 Intermediate Similarity NPC46190
0.822 Intermediate Similarity NPC171073
0.822 Intermediate Similarity NPC244086
0.822 Intermediate Similarity NPC224098
0.822 Intermediate Similarity NPC22779
0.822 Intermediate Similarity NPC6806
0.822 Intermediate Similarity NPC477809
0.822 Intermediate Similarity NPC475333
0.822 Intermediate Similarity NPC73243
0.822 Intermediate Similarity NPC150372
0.822 Intermediate Similarity NPC194207
0.822 Intermediate Similarity NPC102016
0.822 Intermediate Similarity NPC208383
0.822 Intermediate Similarity NPC470433
0.822 Intermediate Similarity NPC309278
0.822 Intermediate Similarity NPC300557
0.822 Intermediate Similarity NPC218571
0.822 Intermediate Similarity NPC475550
0.822 Intermediate Similarity NPC95051
0.822 Intermediate Similarity NPC248746
0.822 Intermediate Similarity NPC84956
0.822 Intermediate Similarity NPC249265
0.8205 Intermediate Similarity NPC470432
0.8205 Intermediate Similarity NPC161676
0.8205 Intermediate Similarity NPC14704
0.8205 Intermediate Similarity NPC283829
0.8205 Intermediate Similarity NPC230507
0.8205 Intermediate Similarity NPC305423
0.8205 Intermediate Similarity NPC113044
0.8151 Intermediate Similarity NPC224314
0.8151 Intermediate Similarity NPC23808
0.8151 Intermediate Similarity NPC222202
0.8151 Intermediate Similarity NPC87998
0.8151 Intermediate Similarity NPC477811
0.8151 Intermediate Similarity NPC269297
0.8136 Intermediate Similarity NPC98696
0.812 Intermediate Similarity NPC181845
0.8106 Intermediate Similarity NPC297058
0.8083 Intermediate Similarity NPC475247
0.8083 Intermediate Similarity NPC477028
0.8083 Intermediate Similarity NPC124677
0.8083 Intermediate Similarity NPC13193
0.8083 Intermediate Similarity NPC476547
0.8083 Intermediate Similarity NPC294129
0.8083 Intermediate Similarity NPC477032
0.8067 Intermediate Similarity NPC40440
0.8067 Intermediate Similarity NPC477027
0.8067 Intermediate Similarity NPC70204
0.8067 Intermediate Similarity NPC306131
0.8067 Intermediate Similarity NPC42482
0.8067 Intermediate Similarity NPC475670
0.8067 Intermediate Similarity NPC477026
0.8051 Intermediate Similarity NPC94272
0.8017 Intermediate Similarity NPC31896
0.8017 Intermediate Similarity NPC32361
0.8017 Intermediate Similarity NPC272015
0.8017 Intermediate Similarity NPC210569
0.8017 Intermediate Similarity NPC244431
0.8017 Intermediate Similarity NPC263359
0.8017 Intermediate Similarity NPC42171
0.8 Intermediate Similarity NPC247037
0.8 Intermediate Similarity NPC141433
0.7983 Intermediate Similarity NPC476541
0.7983 Intermediate Similarity NPC476540
0.7983 Intermediate Similarity NPC476539
0.7983 Intermediate Similarity NPC476538
0.7966 Intermediate Similarity NPC309448
0.7951 Intermediate Similarity NPC79900
0.7934 Intermediate Similarity NPC197231
0.7917 Intermediate Similarity NPC302057
0.7913 Intermediate Similarity NPC91604
0.7899 Intermediate Similarity NPC190395
0.7886 Intermediate Similarity NPC11548
0.7886 Intermediate Similarity NPC477810
0.7886 Intermediate Similarity NPC477808
0.7886 Intermediate Similarity NPC32707
0.7886 Intermediate Similarity NPC167183
0.7881 Intermediate Similarity NPC187400
0.7881 Intermediate Similarity NPC470885
0.7881 Intermediate Similarity NPC221562
0.7869 Intermediate Similarity NPC112274
0.7869 Intermediate Similarity NPC254255
0.7869 Intermediate Similarity NPC19888
0.7869 Intermediate Similarity NPC308140
0.7845 Intermediate Similarity NPC282669
0.7833 Intermediate Similarity NPC220427
0.7826 Intermediate Similarity NPC243728
0.7826 Intermediate Similarity NPC473890
0.7823 Intermediate Similarity NPC477029
0.7823 Intermediate Similarity NPC63609
0.7823 Intermediate Similarity NPC477031
0.7823 Intermediate Similarity NPC477030
0.7815 Intermediate Similarity NPC242748
0.7815 Intermediate Similarity NPC473476
0.7815 Intermediate Similarity NPC474569
0.7815 Intermediate Similarity NPC473923
0.7805 Intermediate Similarity NPC476671
0.7805 Intermediate Similarity NPC476546
0.7805 Intermediate Similarity NPC51154
0.7787 Intermediate Similarity NPC13190
0.7769 Intermediate Similarity NPC157530
0.7769 Intermediate Similarity NPC14630
0.7769 Intermediate Similarity NPC250089
0.776 Intermediate Similarity NPC477807
0.7759 Intermediate Similarity NPC158088
0.775 Intermediate Similarity NPC14946
0.775 Intermediate Similarity NPC208650
0.775 Intermediate Similarity NPC226642
0.775 Intermediate Similarity NPC63368
0.7742 Intermediate Similarity NPC208832
0.7734 Intermediate Similarity NPC469943
0.7712 Intermediate Similarity NPC159036
0.7712 Intermediate Similarity NPC312553
0.7712 Intermediate Similarity NPC288694
0.7686 Intermediate Similarity NPC6931
0.7686 Intermediate Similarity NPC159005
0.7686 Intermediate Similarity NPC180183
0.7686 Intermediate Similarity NPC246124
0.7686 Intermediate Similarity NPC295980
0.7667 Intermediate Similarity NPC269627
0.7667 Intermediate Similarity NPC208594
0.7667 Intermediate Similarity NPC26798
0.7667 Intermediate Similarity NPC160816
0.7667 Intermediate Similarity NPC127801
0.7667 Intermediate Similarity NPC69737
0.7667 Intermediate Similarity NPC194842
0.7667 Intermediate Similarity NPC208477
0.7667 Intermediate Similarity NPC152584
0.7661 Intermediate Similarity NPC307642
0.7661 Intermediate Similarity NPC469348
0.7661 Intermediate Similarity NPC476693
0.7661 Intermediate Similarity NPC469347
0.7647 Intermediate Similarity NPC16520
0.7647 Intermediate Similarity NPC157659
0.7647 Intermediate Similarity NPC211879
0.7647 Intermediate Similarity NPC245280
0.7647 Intermediate Similarity NPC114874
0.7647 Intermediate Similarity NPC120123
0.7647 Intermediate Similarity NPC189852
0.7647 Intermediate Similarity NPC16573
0.7647 Intermediate Similarity NPC473020
0.7647 Intermediate Similarity NPC286969
0.7647 Intermediate Similarity NPC31907
0.7647 Intermediate Similarity NPC155010
0.7647 Intermediate Similarity NPC472252
0.7647 Intermediate Similarity NPC131479
0.7647 Intermediate Similarity NPC213190
0.7647 Intermediate Similarity NPC8039
0.7642 Intermediate Similarity NPC470748
0.7638 Intermediate Similarity NPC229962
0.7638 Intermediate Similarity NPC195560
0.7627 Intermediate Similarity NPC267510
0.7627 Intermediate Similarity NPC470434
0.7623 Intermediate Similarity NPC476835
0.7603 Intermediate Similarity NPC181467
0.7603 Intermediate Similarity NPC46981
0.7603 Intermediate Similarity NPC473469
0.7586 Intermediate Similarity NPC207617
0.7583 Intermediate Similarity NPC273879
0.7583 Intermediate Similarity NPC93352
0.7583 Intermediate Similarity NPC165033
0.7583 Intermediate Similarity NPC75608
0.7578 Intermediate Similarity NPC50689
0.7578 Intermediate Similarity NPC207243
0.7578 Intermediate Similarity NPC198325
0.7578 Intermediate Similarity NPC233391
0.7563 Intermediate Similarity NPC136816
0.7559 Intermediate Similarity NPC160888
0.7559 Intermediate Similarity NPC475403
0.7559 Intermediate Similarity NPC475357
0.7542 Intermediate Similarity NPC469942
0.7542 Intermediate Similarity NPC7341
0.7542 Intermediate Similarity NPC473200
0.7541 Intermediate Similarity NPC7213
0.754 Intermediate Similarity NPC146652
0.754 Intermediate Similarity NPC279638
0.754 Intermediate Similarity NPC148965
0.752 Intermediate Similarity NPC144068
0.752 Intermediate Similarity NPC478137
0.7519 Intermediate Similarity NPC476545
0.7519 Intermediate Similarity NPC476543
0.7519 Intermediate Similarity NPC249553
0.7519 Intermediate Similarity NPC476544
0.7519 Intermediate Similarity NPC182900
0.75 Intermediate Similarity NPC161738
0.75 Intermediate Similarity NPC123796
0.75 Intermediate Similarity NPC473633
0.75 Intermediate Similarity NPC473198
0.75 Intermediate Similarity NPC114188
0.75 Intermediate Similarity NPC476085

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94881 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
0.873 High Similarity NPD8449 Approved
0.8661 High Similarity NPD8450 Suspended
0.7045 Intermediate Similarity NPD8294 Approved
0.7045 Intermediate Similarity NPD8377 Approved
0.6992 Remote Similarity NPD8033 Approved
0.6992 Remote Similarity NPD8335 Approved
0.6992 Remote Similarity NPD8378 Approved
0.6992 Remote Similarity NPD8380 Approved
0.6992 Remote Similarity NPD8379 Approved
0.6992 Remote Similarity NPD8296 Approved
0.6891 Remote Similarity NPD8171 Discontinued
0.6772 Remote Similarity NPD6412 Phase 2
0.6691 Remote Similarity NPD8336 Approved
0.6691 Remote Similarity NPD8337 Approved
0.6642 Remote Similarity NPD7327 Approved
0.6642 Remote Similarity NPD7328 Approved
0.6639 Remote Similarity NPD7991 Discontinued
0.6593 Remote Similarity NPD7516 Approved
0.6591 Remote Similarity NPD8133 Approved
0.6515 Remote Similarity NPD6430 Approved
0.6515 Remote Similarity NPD6429 Approved
0.6496 Remote Similarity NPD7503 Approved
0.6444 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6412 Remote Similarity NPD8132 Clinical (unspecified phase)
0.637 Remote Similarity NPD7754 Approved
0.637 Remote Similarity NPD7755 Approved
0.6357 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6336 Remote Similarity NPD8174 Phase 2
0.6324 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6312 Remote Similarity NPD7507 Approved
0.6286 Remote Similarity NPD7122 Discontinued
0.6286 Remote Similarity NPD8328 Phase 3
0.6276 Remote Similarity NPD8338 Approved
0.6275 Remote Similarity NPD7625 Phase 1
0.6259 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7736 Approved
0.6214 Remote Similarity NPD6370 Approved
0.6212 Remote Similarity NPD6686 Approved
0.6183 Remote Similarity NPD7333 Discontinued
0.6181 Remote Similarity NPD7319 Approved
0.6154 Remote Similarity NPD8293 Discontinued
0.6143 Remote Similarity NPD8517 Approved
0.6143 Remote Similarity NPD8515 Approved
0.6143 Remote Similarity NPD8516 Approved
0.6138 Remote Similarity NPD8392 Approved
0.6138 Remote Similarity NPD8390 Approved
0.6138 Remote Similarity NPD8391 Approved
0.6127 Remote Similarity NPD8341 Approved
0.6127 Remote Similarity NPD8299 Approved
0.6127 Remote Similarity NPD8342 Approved
0.6127 Remote Similarity NPD8340 Approved
0.6099 Remote Similarity NPD8080 Discontinued
0.6084 Remote Similarity NPD8451 Approved
0.6071 Remote Similarity NPD6059 Approved
0.6071 Remote Similarity NPD6054 Approved
0.6066 Remote Similarity NPD7524 Approved
0.6063 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6054 Remote Similarity NPD6845 Suspended
0.6043 Remote Similarity NPD7641 Discontinued
0.6042 Remote Similarity NPD8448 Approved
0.604 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6028 Remote Similarity NPD8513 Phase 3
0.6014 Remote Similarity NPD6940 Discontinued
0.6 Remote Similarity NPD7518 Approved
0.6 Remote Similarity NPD7519 Approved
0.6 Remote Similarity NPD6942 Approved
0.6 Remote Similarity NPD7517 Approved
0.6 Remote Similarity NPD7339 Approved
0.5973 Remote Similarity NPD8415 Approved
0.5956 Remote Similarity NPD8413 Clinical (unspecified phase)
0.595 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5944 Remote Similarity NPD6067 Discontinued
0.5915 Remote Similarity NPD6015 Approved
0.5915 Remote Similarity NPD6016 Approved
0.5915 Remote Similarity NPD6909 Approved
0.5915 Remote Similarity NPD6908 Approved
0.5912 Remote Similarity NPD8078 Approved
0.5912 Remote Similarity NPD8077 Approved
0.5903 Remote Similarity NPD7492 Approved
0.5896 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6928 Phase 2
0.5882 Remote Similarity NPD7525 Registered
0.5874 Remote Similarity NPD5988 Approved
0.5868 Remote Similarity NPD6695 Phase 3
0.5862 Remote Similarity NPD6616 Approved
0.5827 Remote Similarity NPD6399 Phase 3
0.5822 Remote Similarity NPD7078 Approved
0.5821 Remote Similarity NPD5357 Phase 1
0.5821 Remote Similarity NPD6640 Phase 3
0.5812 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5806 Remote Similarity NPD7750 Discontinued
0.5798 Remote Similarity NPD7645 Phase 2
0.5797 Remote Similarity NPD7335 Phase 2
0.5797 Remote Similarity NPD7336 Phase 2
0.5797 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5794 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5772 Remote Similarity NPD7260 Phase 2
0.5753 Remote Similarity NPD8273 Phase 1
0.5714 Remote Similarity NPD8074 Phase 3
0.5705 Remote Similarity NPD6914 Discontinued
0.5694 Remote Similarity NPD6921 Approved
0.5691 Remote Similarity NPD4786 Approved
0.5683 Remote Similarity NPD8297 Approved
0.5683 Remote Similarity NPD6882 Approved
0.568 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5678 Remote Similarity NPD6933 Approved
0.5676 Remote Similarity NPD6033 Approved
0.5672 Remote Similarity NPD7912 Approved
0.5672 Remote Similarity NPD7987 Approved
0.5672 Remote Similarity NPD7986 Approved
0.5672 Remote Similarity NPD7911 Approved
0.5669 Remote Similarity NPD3168 Discontinued
0.5667 Remote Similarity NPD6929 Approved
0.5662 Remote Similarity NPD8140 Approved
0.5634 Remote Similarity NPD6009 Approved
0.5625 Remote Similarity NPD6319 Approved
0.562 Remote Similarity NPD6931 Approved
0.562 Remote Similarity NPD6930 Phase 2
0.5617 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5616 Remote Similarity NPD7604 Phase 2
0.5616 Remote Similarity NPD7829 Approved
0.5616 Remote Similarity NPD7642 Approved
0.5616 Remote Similarity NPD7830 Approved
0.5606 Remote Similarity NPD7638 Approved

Structure

External Identifiers

PubChem CID   30185
ChEMBL   CHEMBL1212997
ZINC  

Physicochemical Properties

Molecular Weight:  867.50
ALogP:  -4.2126
MLogP:  4.65
XLogP:  2.664
# Rotatable Bonds:  22
Polar Surface Area:  240.69
# H-Bond Aceptor:  16
# H-Bond Donor:  9
# Rings:  9
# Heavy Atoms:  61

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs