Natural Product: NPC474399

Natural Product ID:  NPC474399
Common Name:   Aspaoligonin A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C39H64O14
Standard InCHIKey:  FMWZYCJVASHAKM-MWJXEZMLSA-N
Standard InCHI:  InChI=1S/C39H64O14/c1-18-7-12-38(48-17-18)19(2)39(47)27(53-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,39)4)49-35-33(31(45)29(43)26(16-41)51-35)52-34-32(46)30(44)28(42)25(15-40)50-34/h18-35,40-47H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23-,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@]3(O)[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[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
NPO32947 asparagus oligoclonos Species Asparagaceae Eukaryota Rhizomes PMID[15921426]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT148 Cell Line HCT-15 Homo sapiens IC50 = 2.59 ug/ml PubChem BioAssay data set
NPT574 Cell Line XF498 Homo sapiens IC50 = 2.84 ug/ml PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 2.66 ug/ml 21084196
NPT81 Cell Line A549 Homo sapiens IC50 = 2.25 ug/ml 19856955
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 = 2.53 ug/ml 23357036

  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 NPC474399 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
0.9778 High Similarity NPC274200
0.9773 High Similarity NPC477451
0.9773 High Similarity NPC325828
0.9773 High Similarity NPC177834
0.9773 High Similarity NPC477547
0.9773 High Similarity NPC141769
0.9773 High Similarity NPC48339
0.9773 High Similarity NPC250393
0.9773 High Similarity NPC297348
0.9773 High Similarity NPC249204
0.9773 High Similarity NPC234352
0.9667 High Similarity NPC139271
0.9667 High Similarity NPC304011
0.9663 High Similarity NPC131693
0.9663 High Similarity NPC294686
0.9663 High Similarity NPC222731
0.9663 High Similarity NPC264101
0.9663 High Similarity NPC174024
0.9663 High Similarity NPC252253
0.9663 High Similarity NPC312678
0.9663 High Similarity NPC471464
0.9663 High Similarity NPC291547
0.9663 High Similarity NPC45959
0.9663 High Similarity NPC253268
0.9663 High Similarity NPC473851
0.9663 High Similarity NPC217205
0.9663 High Similarity NPC291203
0.9663 High Similarity NPC179859
0.9663 High Similarity NPC475436
0.956 High Similarity NPC470028
0.956 High Similarity NPC233649
0.9556 High Similarity NPC206003
0.9556 High Similarity NPC6295
0.9556 High Similarity NPC475351
0.9556 High Similarity NPC107962
0.9556 High Similarity NPC107188
0.9556 High Similarity NPC473727
0.9556 High Similarity NPC19400
0.9556 High Similarity NPC211354
0.9556 High Similarity NPC473610
0.9551 High Similarity NPC88962
0.9551 High Similarity NPC144790
0.9551 High Similarity NPC149400
0.9457 High Similarity NPC291548
0.9451 High Similarity NPC475643
0.9451 High Similarity NPC232037
0.9451 High Similarity NPC84111
0.9451 High Similarity NPC470866
0.9451 High Similarity NPC284104
0.9451 High Similarity NPC142264
0.9451 High Similarity NPC287483
0.9451 High Similarity NPC476510
0.9451 High Similarity NPC97700
0.9451 High Similarity NPC160426
0.9451 High Similarity NPC116756
0.9451 High Similarity NPC470865
0.9451 High Similarity NPC473601
0.9451 High Similarity NPC98018
0.9451 High Similarity NPC470863
0.9451 High Similarity NPC128572
0.9451 High Similarity NPC121453
0.9451 High Similarity NPC30856
0.9451 High Similarity NPC475625
0.9451 High Similarity NPC195297
0.9451 High Similarity NPC470864
0.9451 High Similarity NPC103616
0.9451 High Similarity NPC132080
0.9451 High Similarity NPC184617
0.9444 High Similarity NPC309866
0.9444 High Similarity NPC473774
0.9444 High Similarity NPC305418
0.9444 High Similarity NPC24960
0.9438 High Similarity NPC210759
0.9438 High Similarity NPC307167
0.9438 High Similarity NPC229801
0.9348 High Similarity NPC51520
0.9348 High Similarity NPC307534
0.9348 High Similarity NPC470861
0.9348 High Similarity NPC477223
0.9348 High Similarity NPC115165
0.9348 High Similarity NPC477222
0.9348 High Similarity NPC476112
0.9348 High Similarity NPC470862
0.9348 High Similarity NPC232611
0.9348 High Similarity NPC83137
0.9348 High Similarity NPC303069
0.9341 High Similarity NPC473067
0.9341 High Similarity NPC473065
0.9341 High Similarity NPC92196
0.9341 High Similarity NPC473064
0.9333 High Similarity NPC311246
0.9333 High Similarity NPC137004
0.9333 High Similarity NPC167644
0.9333 High Similarity NPC172838
0.9326 High Similarity NPC473542
0.9326 High Similarity NPC65550
0.9247 High Similarity NPC473518
0.9231 High Similarity NPC175
0.9231 High Similarity NPC113500
0.9231 High Similarity NPC477224
0.9231 High Similarity NPC3538
0.9222 High Similarity NPC5632
0.9222 High Similarity NPC204881
0.9222 High Similarity NPC473830
0.9222 High Similarity NPC36372
0.9222 High Similarity NPC149966
0.9213 High Similarity NPC131466
0.9213 High Similarity NPC102725
0.9213 High Similarity NPC82955
0.9158 High Similarity NPC470029
0.9158 High Similarity NPC134967
0.9158 High Similarity NPC114700
0.9158 High Similarity NPC310138
0.914 High Similarity NPC475207
0.914 High Similarity NPC210157
0.9121 High Similarity NPC277774
0.9121 High Similarity NPC473726
0.9111 High Similarity NPC223143
0.9111 High Similarity NPC279329
0.9101 High Similarity NPC281004
0.9053 High Similarity NPC472081
0.9053 High Similarity NPC476838
0.9053 High Similarity NPC476839
0.9053 High Similarity NPC475574
0.9053 High Similarity NPC476512
0.9053 High Similarity NPC108227
0.9043 High Similarity NPC473616
0.9032 High Similarity NPC203434
0.9032 High Similarity NPC237071
0.9032 High Similarity NPC238796
0.9011 High Similarity NPC293609
0.9011 High Similarity NPC59006
0.9 High Similarity NPC20822
0.9 High Similarity NPC473472
0.8989 High Similarity NPC43912
0.8989 High Similarity NPC140446
0.8936 High Similarity NPC470591
0.8925 High Similarity NPC477494
0.8866 High Similarity NPC476837
0.8866 High Similarity NPC139181
0.8866 High Similarity NPC97260
0.8842 High Similarity NPC473638
0.883 High Similarity NPC296936
0.883 High Similarity NPC473287
0.8817 High Similarity NPC30687
0.8817 High Similarity NPC475325
0.8817 High Similarity NPC473503
0.8804 High Similarity NPC473637
0.8804 High Similarity NPC476668
0.8791 High Similarity NPC228059
0.8764 High Similarity NPC290612
0.8723 High Similarity NPC94582
0.8723 High Similarity NPC57964
0.8723 High Similarity NPC469710
0.871 High Similarity NPC18724
0.871 High Similarity NPC470623
0.871 High Similarity NPC323231
0.871 High Similarity NPC476669
0.871 High Similarity NPC224003
0.871 High Similarity NPC171741
0.8687 High Similarity NPC215408
0.866 High Similarity NPC477225
0.8652 High Similarity NPC227260
0.8632 High Similarity NPC156377
0.8617 High Similarity NPC267238
0.8617 High Similarity NPC253611
0.8617 High Similarity NPC148593
0.8617 High Similarity NPC77717
0.8617 High Similarity NPC471373
0.86 High Similarity NPC54619
0.8571 High Similarity NPC310031
0.8571 High Similarity NPC80191
0.8571 High Similarity NPC161928
0.8571 High Similarity NPC210658
0.8571 High Similarity NPC472396
0.8557 High Similarity NPC470030
0.8557 High Similarity NPC20028
0.8556 High Similarity NPC232044
0.8556 High Similarity NPC273290
0.8526 High Similarity NPC471424
0.8526 High Similarity NPC471429
0.8526 High Similarity NPC189575
0.8526 High Similarity NPC106701
0.8526 High Similarity NPC205129
0.8526 High Similarity NPC471425
0.8515 High Similarity NPC202898
0.8515 High Similarity NPC475319
0.8515 High Similarity NPC92890
0.8515 High Similarity NPC125324
0.8515 High Similarity NPC49032
0.8515 High Similarity NPC51172
0.8478 Intermediate Similarity NPC128475
0.8469 Intermediate Similarity NPC477172
0.8447 Intermediate Similarity NPC197231
0.8444 Intermediate Similarity NPC474156
0.8431 Intermediate Similarity NPC94086
0.8431 Intermediate Similarity NPC42482
0.8431 Intermediate Similarity NPC233433
0.8431 Intermediate Similarity NPC273002
0.8431 Intermediate Similarity NPC40440

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474399 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
0.9773 High Similarity NPD8171 Discontinued
0.8776 High Similarity NPD8170 Clinical (unspecified phase)
0.8409 Intermediate Similarity NPD6928 Phase 2
0.7679 Intermediate Similarity NPD8294 Approved
0.7679 Intermediate Similarity NPD8377 Approved
0.7615 Intermediate Similarity NPD8133 Approved
0.7611 Intermediate Similarity NPD8378 Approved
0.7611 Intermediate Similarity NPD8296 Approved
0.7611 Intermediate Similarity NPD8380 Approved
0.7611 Intermediate Similarity NPD8335 Approved
0.7611 Intermediate Similarity NPD8379 Approved
0.7456 Intermediate Similarity NPD8033 Approved
0.7426 Intermediate Similarity NPD7991 Discontinued
0.7193 Intermediate Similarity NPD7327 Approved
0.7193 Intermediate Similarity NPD7328 Approved
0.713 Intermediate Similarity NPD7516 Approved
0.7079 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.6957 Remote Similarity NPD1810 Approved
0.6957 Remote Similarity NPD1811 Approved
0.6777 Remote Similarity NPD7507 Approved
0.6757 Remote Similarity NPD6412 Phase 2
0.6723 Remote Similarity NPD7503 Approved
0.672 Remote Similarity NPD8449 Approved
0.6667 Remote Similarity NPD7736 Approved
0.6667 Remote Similarity NPD8450 Suspended
0.6637 Remote Similarity NPD8132 Clinical (unspecified phase)
0.663 Remote Similarity NPD2686 Approved
0.663 Remote Similarity NPD2254 Approved
0.663 Remote Similarity NPD4787 Phase 1
0.663 Remote Similarity NPD2687 Approved
0.6613 Remote Similarity NPD7319 Approved
0.6581 Remote Similarity NPD6940 Discontinued
0.6549 Remote Similarity NPD8174 Phase 2
0.6529 Remote Similarity NPD6370 Approved
0.6525 Remote Similarity NPD8295 Clinical (unspecified phase)
0.65 Remote Similarity NPD3669 Approved
0.65 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6452 Remote Similarity NPD8293 Discontinued
0.6364 Remote Similarity NPD6059 Approved
0.6364 Remote Similarity NPD6054 Approved
0.6327 Remote Similarity NPD6697 Approved
0.6327 Remote Similarity NPD6115 Approved
0.6327 Remote Similarity NPD6118 Approved
0.6327 Remote Similarity NPD6114 Approved
0.6277 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6224 Remote Similarity NPD6116 Phase 1
0.621 Remote Similarity NPD8328 Phase 3
0.6179 Remote Similarity NPD6016 Approved
0.6179 Remote Similarity NPD6015 Approved
0.616 Remote Similarity NPD7492 Approved
0.6154 Remote Similarity NPD371 Approved
0.614 Remote Similarity NPD4056 Clinical (unspecified phase)
0.614 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6129 Remote Similarity NPD5988 Approved
0.6122 Remote Similarity NPD6117 Approved
0.6111 Remote Similarity NPD6616 Approved
0.6082 Remote Similarity NPD6113 Clinical (unspecified phase)
0.608 Remote Similarity NPD6067 Discontinued
0.6063 Remote Similarity NPD7078 Approved
0.6042 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6042 Remote Similarity NPD4808 Clinical (unspecified phase)
0.604 Remote Similarity NPD7525 Registered
0.602 Remote Similarity NPD3702 Approved
0.6 Remote Similarity NPD6123 Approved
0.5983 Remote Similarity NPD6686 Approved
0.5971 Remote Similarity NPD7625 Phase 1
0.5938 Remote Similarity NPD4244 Approved
0.5938 Remote Similarity NPD4245 Approved
0.5891 Remote Similarity NPD6033 Approved
0.5877 Remote Similarity NPD1700 Approved
0.5872 Remote Similarity NPD8034 Phase 2
0.5872 Remote Similarity NPD8035 Phase 2
0.5859 Remote Similarity NPD3703 Phase 2
0.584 Remote Similarity NPD6319 Approved
0.5833 Remote Similarity NPD3698 Phase 2
0.5833 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5825 Remote Similarity NPD1780 Approved
0.5825 Remote Similarity NPD1779 Approved
0.5794 Remote Similarity NPD7524 Approved
0.5794 Remote Similarity NPD8516 Approved
0.5794 Remote Similarity NPD8517 Approved
0.5794 Remote Similarity NPD8515 Approved
0.5794 Remote Similarity NPD8513 Phase 3
0.5785 Remote Similarity NPD6882 Approved
0.5785 Remote Similarity NPD8297 Approved
0.573 Remote Similarity NPD2267 Suspended
0.5729 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5729 Remote Similarity NPD5360 Phase 3
0.5726 Remote Similarity NPD6009 Approved
0.5714 Remote Similarity NPD5777 Approved
0.5702 Remote Similarity NPD7638 Approved
0.566 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5652 Remote Similarity NPD7639 Approved
0.5652 Remote Similarity NPD7640 Approved
0.5631 Remote Similarity NPD7645 Phase 2
0.563 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5612 Remote Similarity NPD4789 Approved
0.561 Remote Similarity NPD4632 Approved
0.5607 Remote Similarity NPD7520 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44583985
ChEMBL   CHEMBL466365
ZINC  

Physicochemical Properties

Molecular Weight:  756.43
ALogP:  -3.8639
MLogP:  4.21
XLogP:  3.329
# Rotatable Bonds:  18
Polar Surface Area:  217.22
# H-Bond Aceptor:  14
# H-Bond Donor:  8
# Rings:  8
# Heavy Atoms:  53

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs