Natural Product: NPC97002

Natural Product ID:  NPC97002
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C34H44O14
Standard InCHIKey:  BWKYBGRKQMTOQL-MPOFNYKTSA-N
Standard InCHI:  InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)[C@@H]4O[C@@]54[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O5)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1
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
NPO13332 Tacca chantrieri Species Taccaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 4.2 nM 23855953
NPT165 Cell Line HeLa Homo sapiens IC50 = 4.2 nM 24491636
NPT165 Cell Line HeLa Homo sapiens Ratio IC50 = 734 24959756
NPT165 Cell Line HeLa Homo sapiens IC50 = 4.2 nM 24959756

  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 NPC97002 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
0.8889 High Similarity NPC227879
0.8889 High Similarity NPC208333
0.8818 High Similarity NPC477489
0.8727 High Similarity NPC473062
0.8611 High Similarity NPC166079
0.8611 High Similarity NPC306776
0.8598 High Similarity NPC34562
0.8584 High Similarity NPC475490
0.8558 High Similarity NPC476728
0.8519 High Similarity NPC100078
0.8519 High Similarity NPC327093
0.8509 High Similarity NPC179429
0.8482 Intermediate Similarity NPC477492
0.8364 Intermediate Similarity NPC203974
0.8333 Intermediate Similarity NPC470172
0.8333 Intermediate Similarity NPC213528
0.8333 Intermediate Similarity NPC470115
0.8333 Intermediate Similarity NPC470116
0.8333 Intermediate Similarity NPC244969
0.8305 Intermediate Similarity NPC65858
0.8302 Intermediate Similarity NPC471241
0.8288 Intermediate Similarity NPC472079
0.8286 Intermediate Similarity NPC305808
0.8286 Intermediate Similarity NPC470031
0.8273 Intermediate Similarity NPC215408
0.8257 Intermediate Similarity NPC471253
0.8257 Intermediate Similarity NPC473406
0.8241 Intermediate Similarity NPC178853
0.8241 Intermediate Similarity NPC477172
0.8235 Intermediate Similarity NPC135038
0.8235 Intermediate Similarity NPC43252
0.823 Intermediate Similarity NPC469824
0.8224 Intermediate Similarity NPC472144
0.8214 Intermediate Similarity NPC228190
0.8214 Intermediate Similarity NPC236753
0.8208 Intermediate Similarity NPC235109
0.8208 Intermediate Similarity NPC116683
0.8208 Intermediate Similarity NPC163685
0.819 Intermediate Similarity NPC477495
0.8182 Intermediate Similarity NPC88469
0.8174 Intermediate Similarity NPC79193
0.8165 Intermediate Similarity NPC471254
0.8148 Intermediate Similarity NPC470030
0.8148 Intermediate Similarity NPC41843
0.8131 Intermediate Similarity NPC472273
0.8131 Intermediate Similarity NPC472145
0.8125 Intermediate Similarity NPC475319
0.8125 Intermediate Similarity NPC316930
0.8125 Intermediate Similarity NPC202898
0.8125 Intermediate Similarity NPC92890
0.8113 Intermediate Similarity NPC82633
0.8095 Intermediate Similarity NPC161035
0.8091 Intermediate Similarity NPC476837
0.8091 Intermediate Similarity NPC139181
0.8091 Intermediate Similarity NPC97260
0.8083 Intermediate Similarity NPC267822
0.8056 Intermediate Similarity NPC253995
0.8053 Intermediate Similarity NPC321661
0.8053 Intermediate Similarity NPC233433
0.8053 Intermediate Similarity NPC473817
0.8053 Intermediate Similarity NPC92297
0.8053 Intermediate Similarity NPC220836
0.8053 Intermediate Similarity NPC273002
0.8053 Intermediate Similarity NPC94086
0.8053 Intermediate Similarity NPC320475
0.8037 Intermediate Similarity NPC475785
0.8037 Intermediate Similarity NPC475765
0.8037 Intermediate Similarity NPC156377
0.8019 Intermediate Similarity NPC206878
0.8019 Intermediate Similarity NPC470424
0.8018 Intermediate Similarity NPC470167
0.8017 Intermediate Similarity NPC169818
0.7982 Intermediate Similarity NPC20028
0.7965 Intermediate Similarity NPC469826
0.7944 Intermediate Similarity NPC215570
0.7944 Intermediate Similarity NPC62407
0.7944 Intermediate Similarity NPC17336
0.7944 Intermediate Similarity NPC287354
0.7928 Intermediate Similarity NPC107385
0.7925 Intermediate Similarity NPC211845
0.7925 Intermediate Similarity NPC256104
0.7925 Intermediate Similarity NPC122083
0.7925 Intermediate Similarity NPC182740
0.7909 Intermediate Similarity NPC472081
0.7909 Intermediate Similarity NPC108227
0.7909 Intermediate Similarity NPC476512
0.7909 Intermediate Similarity NPC475574
0.7905 Intermediate Similarity NPC470114
0.789 Intermediate Similarity NPC211087
0.787 Intermediate Similarity NPC252056
0.785 Intermediate Similarity NPC470423
0.785 Intermediate Similarity NPC477224
0.785 Intermediate Similarity NPC113500
0.785 Intermediate Similarity NPC3538
0.7838 Intermediate Similarity NPC310138
0.7838 Intermediate Similarity NPC114700
0.7838 Intermediate Similarity NPC470029
0.7838 Intermediate Similarity NPC80191
0.7838 Intermediate Similarity NPC134967
0.7838 Intermediate Similarity NPC310031
0.783 Intermediate Similarity NPC473066
0.7826 Intermediate Similarity NPC470622
0.7823 Intermediate Similarity NPC477490
0.7823 Intermediate Similarity NPC114306
0.7805 Intermediate Similarity NPC273962
0.7798 Intermediate Similarity NPC266417
0.7798 Intermediate Similarity NPC470632
0.7778 Intermediate Similarity NPC102619
0.7757 Intermediate Similarity NPC475307
0.7757 Intermediate Similarity NPC476189
0.7757 Intermediate Similarity NPC311246
0.7757 Intermediate Similarity NPC472232
0.7757 Intermediate Similarity NPC472231
0.7757 Intermediate Similarity NPC167644
0.7748 Intermediate Similarity NPC298266
0.7748 Intermediate Similarity NPC259654
0.7739 Intermediate Similarity NPC469825
0.7736 Intermediate Similarity NPC185529
0.7736 Intermediate Similarity NPC50443
0.7736 Intermediate Similarity NPC18536
0.7736 Intermediate Similarity NPC472146
0.7736 Intermediate Similarity NPC77756
0.7727 Intermediate Similarity NPC292775
0.7724 Intermediate Similarity NPC469790
0.7719 Intermediate Similarity NPC126753
0.7714 Intermediate Similarity NPC476435
0.7714 Intermediate Similarity NPC476379
0.7712 Intermediate Similarity NPC477465
0.7706 Intermediate Similarity NPC477264
0.7706 Intermediate Similarity NPC296936
0.7706 Intermediate Similarity NPC203434
0.7706 Intermediate Similarity NPC238796
0.7706 Intermediate Similarity NPC237071
0.7699 Intermediate Similarity NPC469827
0.7698 Intermediate Similarity NPC477493
0.7692 Intermediate Similarity NPC476727
0.7692 Intermediate Similarity NPC472272
0.7692 Intermediate Similarity NPC476726
0.7692 Intermediate Similarity NPC92139
0.7692 Intermediate Similarity NPC215968
0.7692 Intermediate Similarity NPC80700
0.7692 Intermediate Similarity NPC155531
0.7692 Intermediate Similarity NPC477283
0.7686 Intermediate Similarity NPC471406
0.7685 Intermediate Similarity NPC151214
0.7685 Intermediate Similarity NPC30687
0.7685 Intermediate Similarity NPC175
0.7685 Intermediate Similarity NPC191915
0.7679 Intermediate Similarity NPC80640
0.7667 Intermediate Similarity NPC324253
0.7664 Intermediate Similarity NPC149966
0.7664 Intermediate Similarity NPC5632
0.7664 Intermediate Similarity NPC52756
0.7664 Intermediate Similarity NPC293609
0.7664 Intermediate Similarity NPC475878
0.7658 Intermediate Similarity NPC80417
0.7642 Intermediate Similarity NPC61688
0.7642 Intermediate Similarity NPC20822
0.7636 Intermediate Similarity NPC74466
0.7636 Intermediate Similarity NPC477223
0.7636 Intermediate Similarity NPC477222
0.7619 Intermediate Similarity NPC202937
0.7619 Intermediate Similarity NPC470920
0.7615 Intermediate Similarity NPC473067
0.7615 Intermediate Similarity NPC57964
0.7615 Intermediate Similarity NPC94582
0.7615 Intermediate Similarity NPC473065
0.7615 Intermediate Similarity NPC473064
0.7607 Intermediate Similarity NPC272242
0.7597 Intermediate Similarity NPC219058
0.7597 Intermediate Similarity NPC256618
0.7596 Intermediate Similarity NPC477445
0.7596 Intermediate Similarity NPC266651
0.7593 Intermediate Similarity NPC474379
0.7593 Intermediate Similarity NPC277774
0.7593 Intermediate Similarity NPC228700
0.7589 Intermediate Similarity NPC476839
0.7589 Intermediate Similarity NPC476838
0.7586 Intermediate Similarity NPC91583
0.7586 Intermediate Similarity NPC87393
0.7586 Intermediate Similarity NPC240125
0.757 Intermediate Similarity NPC279329
0.757 Intermediate Similarity NPC473542
0.7568 Intermediate Similarity NPC473638
0.7568 Intermediate Similarity NPC476294
0.7547 Intermediate Similarity NPC128475
0.7547 Intermediate Similarity NPC477614
0.7547 Intermediate Similarity NPC226491
0.7545 Intermediate Similarity NPC193785
0.7545 Intermediate Similarity NPC142264
0.7545 Intermediate Similarity NPC476510
0.7544 Intermediate Similarity NPC267637
0.7544 Intermediate Similarity NPC47281
0.7544 Intermediate Similarity NPC328737
0.7544 Intermediate Similarity NPC301787
0.7542 Intermediate Similarity NPC157571
0.7542 Intermediate Similarity NPC280782
0.7541 Intermediate Similarity NPC142882
0.7524 Intermediate Similarity NPC474448
0.7523 Intermediate Similarity NPC45959

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97002 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
0.8182 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD1700 Approved
0.7402 Intermediate Similarity NPD7736 Approved
0.7273 Intermediate Similarity NPD8171 Discontinued
0.7188 Intermediate Similarity NPD8293 Discontinued
0.7165 Intermediate Similarity NPD7492 Approved
0.7154 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD6059 Approved
0.712 Intermediate Similarity NPD6054 Approved
0.7109 Intermediate Similarity NPD7507 Approved
0.7109 Intermediate Similarity NPD6616 Approved
0.7077 Intermediate Similarity NPD7319 Approved
0.7059 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD7078 Approved
0.7049 Intermediate Similarity NPD8133 Approved
0.7008 Intermediate Similarity NPD6370 Approved
0.7 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.6967 Remote Similarity NPD8297 Approved
0.6967 Remote Similarity NPD6882 Approved
0.6953 Remote Similarity NPD8328 Phase 3
0.6952 Remote Similarity NPD6928 Phase 2
0.6929 Remote Similarity NPD6016 Approved
0.6929 Remote Similarity NPD6015 Approved
0.6923 Remote Similarity NPD6697 Approved
0.6923 Remote Similarity NPD6118 Approved
0.6923 Remote Similarity NPD6114 Approved
0.6923 Remote Similarity NPD6115 Approved
0.688 Remote Similarity NPD6009 Approved
0.6875 Remote Similarity NPD5988 Approved
0.686 Remote Similarity NPD6373 Approved
0.686 Remote Similarity NPD6372 Approved
0.685 Remote Similarity NPD6319 Approved
0.6827 Remote Similarity NPD6116 Phase 1
0.6807 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6807 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6777 Remote Similarity NPD7320 Approved
0.6774 Remote Similarity NPD4632 Approved
0.6772 Remote Similarity NPD7516 Approved
0.675 Remote Similarity NPD6675 Approved
0.675 Remote Similarity NPD6008 Approved
0.675 Remote Similarity NPD5739 Approved
0.675 Remote Similarity NPD6402 Approved
0.675 Remote Similarity NPD7128 Approved
0.6748 Remote Similarity NPD6649 Approved
0.6748 Remote Similarity NPD6650 Approved
0.6731 Remote Similarity NPD6117 Approved
0.6726 Remote Similarity NPD8034 Phase 2
0.6726 Remote Similarity NPD8035 Phase 2
0.6721 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6693 Remote Similarity NPD7328 Approved
0.6693 Remote Similarity NPD7327 Approved
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8380 Approved
0.6667 Remote Similarity NPD8335 Approved
0.6667 Remote Similarity NPD8379 Approved
0.6667 Remote Similarity NPD8296 Approved
0.6667 Remote Similarity NPD8378 Approved
0.6639 Remote Similarity NPD6881 Approved
0.6639 Remote Similarity NPD6899 Approved
0.6635 Remote Similarity NPD3703 Phase 2
0.6617 Remote Similarity NPD6033 Approved
0.6613 Remote Similarity NPD8130 Phase 1
0.6589 Remote Similarity NPD8377 Approved
0.6589 Remote Similarity NPD8294 Approved
0.6565 Remote Similarity NPD7604 Phase 2
0.6557 Remote Similarity NPD6412 Phase 2
0.6557 Remote Similarity NPD5697 Approved
0.6557 Remote Similarity NPD5701 Approved
0.6538 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6921 Approved
0.6538 Remote Similarity NPD8033 Approved
0.6535 Remote Similarity NPD6940 Discontinued
0.6532 Remote Similarity NPD7102 Approved
0.6532 Remote Similarity NPD6883 Approved
0.6532 Remote Similarity NPD7290 Approved
0.648 Remote Similarity NPD6869 Approved
0.648 Remote Similarity NPD6617 Approved
0.648 Remote Similarity NPD6847 Approved
0.6476 Remote Similarity NPD3702 Approved
0.6452 Remote Similarity NPD6013 Approved
0.6452 Remote Similarity NPD6014 Approved
0.6452 Remote Similarity NPD6012 Approved
0.6423 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6412 Remote Similarity NPD5983 Phase 2
0.6371 Remote Similarity NPD6011 Approved
0.6349 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6346 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6346 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6346 Remote Similarity NPD5777 Approved
0.6343 Remote Similarity NPD6336 Discontinued
0.6339 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6303 Remote Similarity NPD4755 Approved
0.6271 Remote Similarity NPD7991 Discontinued
0.627 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD4245 Approved
0.625 Remote Similarity NPD4244 Approved
0.625 Remote Similarity NPD4789 Approved
0.6231 Remote Similarity NPD7115 Discovery
0.6198 Remote Similarity NPD5286 Approved
0.6198 Remote Similarity NPD5285 Approved
0.6198 Remote Similarity NPD4696 Approved
0.6198 Remote Similarity NPD4700 Approved
0.6167 Remote Similarity NPD6084 Phase 2
0.6167 Remote Similarity NPD6083 Phase 2
0.6165 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6161 Remote Similarity NPD3669 Approved
0.6161 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6154 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6154 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6274 Approved
0.6154 Remote Similarity NPD3698 Phase 2
0.6154 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6136 Remote Similarity NPD7100 Approved
0.6136 Remote Similarity NPD7101 Approved
0.6126 Remote Similarity NPD1780 Approved
0.6126 Remote Similarity NPD1779 Approved
0.6098 Remote Similarity NPD5226 Approved
0.6098 Remote Similarity NPD5225 Approved
0.6098 Remote Similarity NPD4633 Approved
0.6098 Remote Similarity NPD5224 Approved
0.6098 Remote Similarity NPD5211 Phase 2
0.6095 Remote Similarity NPD7532 Clinical (unspecified phase)
0.608 Remote Similarity NPD4767 Approved
0.608 Remote Similarity NPD4768 Approved
0.6074 Remote Similarity NPD6067 Discontinued
0.6061 Remote Similarity NPD6335 Approved
0.6058 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5360 Phase 3
0.6048 Remote Similarity NPD5174 Approved
0.6048 Remote Similarity NPD5175 Approved
0.6045 Remote Similarity NPD6908 Approved
0.6045 Remote Similarity NPD6909 Approved
0.6045 Remote Similarity NPD7503 Approved
0.6038 Remote Similarity NPD6081 Approved
0.6033 Remote Similarity NPD7902 Approved
0.6016 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD5141 Approved
0.6 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5985 Remote Similarity NPD6317 Approved
0.5984 Remote Similarity NPD4729 Approved
0.5984 Remote Similarity NPD5696 Approved
0.5984 Remote Similarity NPD4730 Approved
0.5984 Remote Similarity NPD7638 Approved
0.5984 Remote Similarity NPD6686 Approved
0.5966 Remote Similarity NPD6399 Phase 3
0.594 Remote Similarity NPD6313 Approved
0.594 Remote Similarity NPD6314 Approved
0.5935 Remote Similarity NPD8418 Phase 2
0.5935 Remote Similarity NPD7639 Approved
0.5935 Remote Similarity NPD7640 Approved
0.5929 Remote Similarity NPD5956 Approved
0.5926 Remote Similarity NPD8515 Approved
0.5926 Remote Similarity NPD8517 Approved
0.5926 Remote Similarity NPD8516 Approved
0.5926 Remote Similarity NPD8513 Phase 3
0.592 Remote Similarity NPD4754 Approved
0.5917 Remote Similarity NPD7748 Approved
0.5891 Remote Similarity NPD5250 Approved
0.5891 Remote Similarity NPD5248 Approved
0.5891 Remote Similarity NPD5249 Phase 3
0.5891 Remote Similarity NPD5251 Approved
0.5891 Remote Similarity NPD5247 Approved
0.5868 Remote Similarity NPD5695 Phase 3
0.5865 Remote Similarity NPD4224 Phase 2
0.5859 Remote Similarity NPD5128 Approved
0.5856 Remote Similarity NPD4802 Phase 2
0.5856 Remote Similarity NPD4238 Approved
0.5846 Remote Similarity NPD8413 Clinical (unspecified phase)
0.584 Remote Similarity NPD8139 Approved
0.584 Remote Similarity NPD8083 Approved
0.584 Remote Similarity NPD8082 Approved
0.584 Remote Similarity NPD8086 Approved
0.584 Remote Similarity NPD7632 Discontinued
0.584 Remote Similarity NPD8084 Approved
0.584 Remote Similarity NPD8085 Approved
0.584 Remote Similarity NPD8138 Approved
0.582 Remote Similarity NPD4697 Phase 3
0.5794 Remote Similarity NPD8276 Approved
0.5794 Remote Similarity NPD8275 Approved
0.5785 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5785 Remote Similarity NPD6001 Approved
0.5785 Remote Similarity NPD7900 Approved
0.5769 Remote Similarity NPD3171 Clinical (unspecified phase)
0.575 Remote Similarity NPD7515 Phase 2
0.5748 Remote Similarity NPD8081 Approved
0.5741 Remote Similarity NPD4758 Discontinued
0.5739 Remote Similarity NPD4788 Approved
0.5725 Remote Similarity NPD5217 Approved
0.5725 Remote Similarity NPD5216 Approved
0.5725 Remote Similarity NPD5215 Approved
0.5723 Remote Similarity NPD7799 Discontinued
0.5714 Remote Similarity NPD5328 Approved
0.5714 Remote Similarity NPD5364 Discontinued
0.5714 Remote Similarity NPD4753 Phase 2
0.5714 Remote Similarity NPD3671 Phase 1
0.5703 Remote Similarity NPD8393 Approved
0.5702 Remote Similarity NPD4202 Approved
0.5691 Remote Similarity NPD5222 Approved
0.5691 Remote Similarity NPD5221 Approved
0.5691 Remote Similarity NPD5220 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   56926890
ChEMBL   CHEMBL2408398
ZINC  

Physicochemical Properties

Molecular Weight:  676.27
ALogP:  -2.1019
MLogP:  3.66
XLogP:  0.821
# Rotatable Bonds:  17
Polar Surface Area:  208.02
# H-Bond Aceptor:  14
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  48

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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