Natural Product: NPC472080

Natural Product ID:  NPC472080
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C37H58O10
Standard InCHIKey:  KTGOQQJJZLHPBH-DEHGPYGLSA-N
Standard InCHI:  InChI=1S/C37H58O10/c1-18-13-21(30(42)33(5,6)43)46-22-14-34(7)24-10-9-23-32(3,4)25(47-31-29(41)28(40)20(39)16-44-31)11-12-36(23)17-37(24,36)15-26(45-19(2)38)35(34,8)27(18)22/h13,18,20,22-31,39-43H,9-12,14-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,26-,27+,28+,29-,30?,31+,34+,35-,36-,37+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(C(O)(C)C)O)C)(C)C)O[C@@H]1OC[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
NPO31564 Cimicifuga foetida NA NA NA Rhizomes PMID[25136911]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 10000 nM 18955515
NPT2 Others Unspecified IC50 > 10000 nM 12444684
NPT165 Cell Line HeLa Homo sapiens IC50 > 10000 nM 1791472
NPT2 Others Unspecified IC50 > 10000 nM 26264847
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 22037378

  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 NPC472080 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
0.8919 High Similarity NPC114188
0.8818 High Similarity NPC472896
0.8818 High Similarity NPC7213
0.8818 High Similarity NPC472897
0.8818 High Similarity NPC38217
0.8818 High Similarity NPC472988
0.8807 High Similarity NPC472899
0.8807 High Similarity NPC165405
0.8807 High Similarity NPC473199
0.8807 High Similarity NPC472898
0.8807 High Similarity NPC472900
0.8793 High Similarity NPC170814
0.8772 High Similarity NPC146652
0.8761 High Similarity NPC144068
0.8739 High Similarity NPC125361
0.8739 High Similarity NPC154085
0.8739 High Similarity NPC43976
0.8739 High Similarity NPC51925
0.8739 High Similarity NPC296761
0.8727 High Similarity NPC231340
0.8727 High Similarity NPC234160
0.8718 High Similarity NPC475219
0.8718 High Similarity NPC231518
0.8718 High Similarity NPC40749
0.8707 High Similarity NPC55532
0.8707 High Similarity NPC469756
0.8707 High Similarity NPC29639
0.8707 High Similarity NPC32177
0.8707 High Similarity NPC30483
0.8707 High Similarity NPC44899
0.8707 High Similarity NPC470897
0.8707 High Similarity NPC5883
0.8707 High Similarity NPC292467
0.8707 High Similarity NPC304260
0.8707 High Similarity NPC236973
0.8696 High Similarity NPC93883
0.8649 High Similarity NPC295980
0.8644 High Similarity NPC193893
0.8632 High Similarity NPC72260
0.8632 High Similarity NPC475629
0.8632 High Similarity NPC475556
0.8624 High Similarity NPC473198
0.8609 High Similarity NPC99620
0.8609 High Similarity NPC193382
0.8609 High Similarity NPC212660
0.8609 High Similarity NPC5311
0.8609 High Similarity NPC199428
0.8609 High Similarity NPC310341
0.8584 High Similarity NPC472987
0.8584 High Similarity NPC65167
0.8584 High Similarity NPC473021
0.8571 High Similarity NPC472901
0.8559 High Similarity NPC120390
0.8559 High Similarity NPC133506
0.8559 High Similarity NPC475419
0.8559 High Similarity NPC474908
0.8559 High Similarity NPC473469
0.8559 High Similarity NPC314535
0.8559 High Similarity NPC475590
0.8559 High Similarity NPC173555
0.8547 High Similarity NPC329905
0.8545 High Similarity NPC75608
0.8534 High Similarity NPC471354
0.8534 High Similarity NPC50305
0.8534 High Similarity NPC471353
0.8534 High Similarity NPC244402
0.8534 High Similarity NPC152615
0.8534 High Similarity NPC473852
0.8534 High Similarity NPC158344
0.8534 High Similarity NPC77319
0.8534 High Similarity NPC290693
0.8534 High Similarity NPC243196
0.8534 High Similarity NPC27507
0.8534 High Similarity NPC309034
0.8534 High Similarity NPC157376
0.8534 High Similarity NPC87250
0.8534 High Similarity NPC203862
0.8534 High Similarity NPC196429
0.8534 High Similarity NPC471351
0.8534 High Similarity NPC474418
0.8534 High Similarity NPC34390
0.8534 High Similarity NPC84987
0.8534 High Similarity NPC142066
0.8534 High Similarity NPC471355
0.8534 High Similarity NPC99728
0.8532 High Similarity NPC136816
0.8522 High Similarity NPC84949
0.8522 High Similarity NPC69576
0.8522 High Similarity NPC471633
0.8522 High Similarity NPC31354
0.8496 Intermediate Similarity NPC472717
0.8487 Intermediate Similarity NPC115349
0.8487 Intermediate Similarity NPC474423
0.8487 Intermediate Similarity NPC74259
0.8487 Intermediate Similarity NPC264336
0.8482 Intermediate Similarity NPC235824
0.8475 Intermediate Similarity NPC475136
0.8475 Intermediate Similarity NPC107607
0.8475 Intermediate Similarity NPC474466
0.8468 Intermediate Similarity NPC242748
0.8462 Intermediate Similarity NPC475403
0.8462 Intermediate Similarity NPC160888
0.8462 Intermediate Similarity NPC83287
0.8462 Intermediate Similarity NPC475357
0.8462 Intermediate Similarity NPC218093
0.8455 Intermediate Similarity NPC189852
0.8455 Intermediate Similarity NPC245280
0.8455 Intermediate Similarity NPC473020
0.8455 Intermediate Similarity NPC157659
0.8455 Intermediate Similarity NPC16520
0.8455 Intermediate Similarity NPC211879
0.8455 Intermediate Similarity NPC472252
0.8455 Intermediate Similarity NPC120123
0.8455 Intermediate Similarity NPC8039
0.8455 Intermediate Similarity NPC286969
0.8455 Intermediate Similarity NPC31907
0.8455 Intermediate Similarity NPC114874
0.8455 Intermediate Similarity NPC155010
0.8455 Intermediate Similarity NPC131479
0.8448 Intermediate Similarity NPC207637
0.844 Intermediate Similarity NPC88000
0.844 Intermediate Similarity NPC4831
0.844 Intermediate Similarity NPC129372
0.844 Intermediate Similarity NPC47566
0.844 Intermediate Similarity NPC472023
0.844 Intermediate Similarity NPC309425
0.844 Intermediate Similarity NPC160734
0.843 Intermediate Similarity NPC179261
0.8421 Intermediate Similarity NPC470748
0.8421 Intermediate Similarity NPC472715
0.8417 Intermediate Similarity NPC308262
0.8417 Intermediate Similarity NPC219804
0.8417 Intermediate Similarity NPC117445
0.8417 Intermediate Similarity NPC208193
0.8407 Intermediate Similarity NPC476835
0.8403 Intermediate Similarity NPC233500
0.8393 Intermediate Similarity NPC470169
0.8393 Intermediate Similarity NPC470170
0.839 Intermediate Similarity NPC291820
0.839 Intermediate Similarity NPC81222
0.839 Intermediate Similarity NPC219656
0.839 Intermediate Similarity NPC473633
0.839 Intermediate Similarity NPC476085
0.8378 Intermediate Similarity NPC273879
0.8378 Intermediate Similarity NPC165033
0.8378 Intermediate Similarity NPC470768
0.8378 Intermediate Similarity NPC470885
0.8378 Intermediate Similarity NPC475365
0.8378 Intermediate Similarity NPC187400
0.8378 Intermediate Similarity NPC221562
0.8378 Intermediate Similarity NPC312774
0.8364 Intermediate Similarity NPC288694
0.8364 Intermediate Similarity NPC159036
0.8364 Intermediate Similarity NPC470053
0.8364 Intermediate Similarity NPC312553
0.8349 Intermediate Similarity NPC473200
0.8349 Intermediate Similarity NPC7341
0.8348 Intermediate Similarity NPC473567
0.8348 Intermediate Similarity NPC472716
0.8348 Intermediate Similarity NPC216595
0.8348 Intermediate Similarity NPC475354
0.8348 Intermediate Similarity NPC473125
0.8347 Intermediate Similarity NPC471090
0.8333 Intermediate Similarity NPC141433
0.8333 Intermediate Similarity NPC196130
0.8319 Intermediate Similarity NPC135369
0.8319 Intermediate Similarity NPC50689
0.8319 Intermediate Similarity NPC473566
0.8319 Intermediate Similarity NPC475358
0.8304 Intermediate Similarity NPC208477
0.8304 Intermediate Similarity NPC470767
0.8304 Intermediate Similarity NPC269627
0.8304 Intermediate Similarity NPC127801
0.8304 Intermediate Similarity NPC152584
0.8304 Intermediate Similarity NPC470763
0.8304 Intermediate Similarity NPC474569
0.8304 Intermediate Similarity NPC473476
0.8304 Intermediate Similarity NPC470055
0.8304 Intermediate Similarity NPC473923
0.8304 Intermediate Similarity NPC470056
0.8304 Intermediate Similarity NPC160816
0.8304 Intermediate Similarity NPC69737
0.8304 Intermediate Similarity NPC194842
0.8304 Intermediate Similarity NPC208594
0.8291 Intermediate Similarity NPC232564
0.8291 Intermediate Similarity NPC113425
0.8291 Intermediate Similarity NPC477031
0.8291 Intermediate Similarity NPC63609
0.8288 Intermediate Similarity NPC213190
0.8288 Intermediate Similarity NPC16573
0.8276 Intermediate Similarity NPC476693
0.8276 Intermediate Similarity NPC49413
0.8276 Intermediate Similarity NPC40133
0.8276 Intermediate Similarity NPC44298
0.8276 Intermediate Similarity NPC473128
0.8276 Intermediate Similarity NPC307642
0.8276 Intermediate Similarity NPC290608
0.8273 Intermediate Similarity NPC31346
0.8273 Intermediate Similarity NPC470434
0.8273 Intermediate Similarity NPC476896

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472080 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
0.8718 High Similarity NPD8033 Approved
0.8632 High Similarity NPD8294 Approved
0.8632 High Similarity NPD8377 Approved
0.8559 High Similarity NPD7503 Approved
0.8559 High Similarity NPD8296 Approved
0.8559 High Similarity NPD8335 Approved
0.8559 High Similarity NPD8380 Approved
0.8559 High Similarity NPD8378 Approved
0.8559 High Similarity NPD8379 Approved
0.8462 Intermediate Similarity NPD7327 Approved
0.8462 Intermediate Similarity NPD7328 Approved
0.839 Intermediate Similarity NPD7516 Approved
0.7984 Intermediate Similarity NPD7507 Approved
0.7815 Intermediate Similarity NPD8133 Approved
0.7795 Intermediate Similarity NPD7319 Approved
0.7458 Intermediate Similarity NPD6412 Phase 2
0.7333 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD8171 Discontinued
0.7308 Intermediate Similarity NPD7736 Approved
0.725 Intermediate Similarity NPD6686 Approved
0.7241 Intermediate Similarity NPD7640 Approved
0.7241 Intermediate Similarity NPD7639 Approved
0.72 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD7638 Approved
0.7132 Intermediate Similarity NPD8328 Phase 3
0.7109 Intermediate Similarity NPD8513 Phase 3
0.7099 Intermediate Similarity NPD8293 Discontinued
0.7063 Intermediate Similarity NPD7115 Discovery
0.7 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.6977 Remote Similarity NPD8517 Approved
0.6977 Remote Similarity NPD8515 Approved
0.6977 Remote Similarity NPD8516 Approved
0.6923 Remote Similarity NPD7625 Phase 1
0.6923 Remote Similarity NPD6370 Approved
0.688 Remote Similarity NPD8297 Approved
0.688 Remote Similarity NPD6882 Approved
0.6818 Remote Similarity NPD7492 Approved
0.68 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6797 Remote Similarity NPD6009 Approved
0.6769 Remote Similarity NPD6059 Approved
0.6769 Remote Similarity NPD6319 Approved
0.6769 Remote Similarity NPD6054 Approved
0.6767 Remote Similarity NPD6616 Approved
0.6726 Remote Similarity NPD7524 Approved
0.6716 Remote Similarity NPD7078 Approved
0.6715 Remote Similarity NPD8449 Approved
0.6697 Remote Similarity NPD7525 Registered
0.6694 Remote Similarity NPD7632 Discontinued
0.6693 Remote Similarity NPD4632 Approved
0.6667 Remote Similarity NPD7128 Approved
0.6667 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD6675 Approved
0.6667 Remote Similarity NPD8450 Suspended
0.6667 Remote Similarity NPD6402 Approved
0.664 Remote Similarity NPD6373 Approved
0.664 Remote Similarity NPD6372 Approved
0.6617 Remote Similarity NPD7604 Phase 2
0.6614 Remote Similarity NPD6053 Discontinued
0.6612 Remote Similarity NPD5344 Discontinued
0.6607 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6016 Approved
0.6591 Remote Similarity NPD6015 Approved
0.6583 Remote Similarity NPD4225 Approved
0.6579 Remote Similarity NPD4751 Clinical (unspecified phase)
0.656 Remote Similarity NPD6899 Approved
0.656 Remote Similarity NPD7320 Approved
0.656 Remote Similarity NPD6881 Approved
0.6545 Remote Similarity NPD6928 Phase 2
0.6541 Remote Similarity NPD5988 Approved
0.6535 Remote Similarity NPD6650 Approved
0.6535 Remote Similarity NPD8130 Phase 1
0.6535 Remote Similarity NPD6649 Approved
0.6532 Remote Similarity NPD6008 Approved
0.6518 Remote Similarity NPD6695 Phase 3
0.6508 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6496 Remote Similarity NPD8034 Phase 2
0.6496 Remote Similarity NPD7637 Suspended
0.6496 Remote Similarity NPD8035 Phase 2
0.6493 Remote Similarity NPD6067 Discontinued
0.648 Remote Similarity NPD5697 Approved
0.648 Remote Similarity NPD5701 Approved
0.6466 Remote Similarity NPD6051 Approved
0.6457 Remote Similarity NPD7290 Approved
0.6457 Remote Similarity NPD6883 Approved
0.6457 Remote Similarity NPD7102 Approved
0.6441 Remote Similarity NPD6399 Phase 3
0.6435 Remote Similarity NPD4250 Approved
0.6435 Remote Similarity NPD7750 Discontinued
0.6435 Remote Similarity NPD4251 Approved
0.6406 Remote Similarity NPD6617 Approved
0.6406 Remote Similarity NPD6847 Approved
0.6406 Remote Similarity NPD6869 Approved
0.6387 Remote Similarity NPD7748 Approved
0.6378 Remote Similarity NPD6014 Approved
0.6378 Remote Similarity NPD6012 Approved
0.6378 Remote Similarity NPD6013 Approved
0.6364 Remote Similarity NPD6084 Phase 2
0.6364 Remote Similarity NPD7902 Approved
0.6364 Remote Similarity NPD6083 Phase 2
0.6348 Remote Similarity NPD4249 Approved
0.6343 Remote Similarity NPD5983 Phase 2
0.6341 Remote Similarity NPD4159 Approved
0.6328 Remote Similarity NPD6371 Approved
0.6328 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6311 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6306 Remote Similarity NPD7645 Phase 2
0.6304 Remote Similarity NPD6033 Approved
0.6299 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6011 Approved
0.629 Remote Similarity NPD5211 Phase 2
0.6279 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6336 Discontinued
0.6261 Remote Similarity NPD7520 Clinical (unspecified phase)
0.626 Remote Similarity NPD6648 Approved
0.625 Remote Similarity NPD6931 Approved
0.625 Remote Similarity NPD6930 Phase 2
0.6232 Remote Similarity NPD8074 Phase 3
0.623 Remote Similarity NPD4755 Approved
0.6218 Remote Similarity NPD7515 Phase 2
0.6202 Remote Similarity NPD4634 Approved
0.6198 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6195 Remote Similarity NPD6902 Approved
0.619 Remote Similarity NPD5141 Approved
0.6182 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6174 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6167 Remote Similarity NPD4202 Approved
0.6161 Remote Similarity NPD6929 Approved
0.6134 Remote Similarity NPD7838 Discovery
0.6134 Remote Similarity NPD46 Approved
0.6134 Remote Similarity NPD6698 Approved
0.6129 Remote Similarity NPD4696 Approved
0.6129 Remote Similarity NPD5285 Approved
0.6129 Remote Similarity NPD5286 Approved
0.6129 Remote Similarity NPD4700 Approved
0.6116 Remote Similarity NPD7900 Approved
0.6116 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4819 Approved
0.6106 Remote Similarity NPD4822 Approved
0.6106 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6106 Remote Similarity NPD7514 Phase 3
0.6106 Remote Similarity NPD4821 Approved
0.6106 Remote Similarity NPD4820 Approved
0.6102 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6094 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6942 Approved
0.6091 Remote Similarity NPD7339 Approved
0.609 Remote Similarity NPD6274 Approved
0.609 Remote Similarity NPD6940 Discontinued
0.6083 Remote Similarity NPD7087 Discontinued
0.6074 Remote Similarity NPD7101 Approved
0.6074 Remote Similarity NPD7100 Approved
0.6066 Remote Similarity NPD5695 Phase 3
0.6048 Remote Similarity NPD5696 Approved
0.6036 Remote Similarity NPD6933 Approved
0.6034 Remote Similarity NPD4786 Approved
0.6032 Remote Similarity NPD5226 Approved
0.6032 Remote Similarity NPD4633 Approved
0.6032 Remote Similarity NPD5224 Approved
0.6032 Remote Similarity NPD5225 Approved
0.6016 Remote Similarity NPD4767 Approved
0.6016 Remote Similarity NPD4768 Approved
0.6 Remote Similarity NPD6335 Approved
0.5985 Remote Similarity NPD6909 Approved
0.5985 Remote Similarity NPD6908 Approved
0.5984 Remote Similarity NPD5175 Approved
0.5984 Remote Similarity NPD5174 Approved
0.5983 Remote Similarity NPD6893 Approved
0.5982 Remote Similarity NPD6925 Approved
0.5982 Remote Similarity NPD5776 Phase 2
0.5969 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5965 Remote Similarity NPD7332 Phase 2
0.5964 Remote Similarity NPD7799 Discontinued
0.5952 Remote Similarity NPD5223 Approved
0.595 Remote Similarity NPD7983 Approved
0.5948 Remote Similarity NPD3669 Approved
0.5948 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5935 Remote Similarity NPD7991 Discontinued
0.5932 Remote Similarity NPD7146 Approved
0.5932 Remote Similarity NPD6409 Approved
0.5932 Remote Similarity NPD7521 Approved
0.5932 Remote Similarity NPD6684 Approved
0.5932 Remote Similarity NPD5330 Approved
0.5932 Remote Similarity NPD7334 Approved
0.5929 Remote Similarity NPD4271 Approved
0.5929 Remote Similarity NPD6114 Approved
0.5929 Remote Similarity NPD6118 Approved
0.5929 Remote Similarity NPD6115 Approved
0.5929 Remote Similarity NPD7145 Approved
0.5929 Remote Similarity NPD4268 Approved
0.5929 Remote Similarity NPD6697 Approved
0.5926 Remote Similarity NPD6317 Approved
0.5926 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5923 Remote Similarity NPD4730 Approved
0.5923 Remote Similarity NPD4729 Approved
0.5917 Remote Similarity NPD4753 Phase 2
0.5917 Remote Similarity NPD5328 Approved
0.5887 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6313 Approved
0.5882 Remote Similarity NPD6314 Approved
0.5874 Remote Similarity NPD5956 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3337550
ZINC  

Physicochemical Properties

Molecular Weight:  662.40
ALogP:  -1.016
MLogP:  4.43
XLogP:  5.429
# Rotatable Bonds:  19
Polar Surface Area:  155.14
# H-Bond Aceptor:  10
# H-Bond Donor:  5
# Rings:  7
# Heavy Atoms:  47

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs