Natural Product: NPC472079

Natural Product ID:  NPC472079
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C37H58O10
Standard InCHIKey:  BAGZDYNMKJFRBA-JNRIXAQASA-N
Standard InCHI:  InChI=1S/C37H58O10/c1-18(2)30(42)37(43)13-19(3)27-22(47-37)14-33(7)24-10-9-23-32(5,6)25(46-31-29(41)28(40)21(39)16-44-31)11-12-35(23)17-36(24,35)15-26(34(27,33)8)45-20(4)38/h18-19,21-29,31,39-41,43H,9-17H2,1-8H3/t19-,21-,22+,23+,24+,25+,26-,27+,28+,29-,31+,33+,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)(O)C(=O)C(C)C)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 20516287
NPT2 Others Unspecified IC50 > 10000 nM 12444684
NPT2 Others Unspecified IC50 > 10000 nM 25780985
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 22037378
NPT165 Cell Line HeLa Homo sapiens IC50 > 10000 nM 18929433

  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 NPC472079 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
0.9293 High Similarity NPC41843
0.9135 High Similarity NPC227879
0.9135 High Similarity NPC208333
0.9126 High Similarity NPC203974
0.91 High Similarity NPC20028
0.901 High Similarity NPC477172
0.8952 High Similarity NPC228190
0.8952 High Similarity NPC236753
0.8922 High Similarity NPC310031
0.8922 High Similarity NPC80191
0.8879 High Similarity NPC477489
0.8824 High Similarity NPC108227
0.8824 High Similarity NPC476512
0.8824 High Similarity NPC472081
0.8824 High Similarity NPC476838
0.8824 High Similarity NPC476839
0.88 High Similarity NPC296936
0.8785 High Similarity NPC473062
0.875 High Similarity NPC469827
0.8738 High Similarity NPC310138
0.8738 High Similarity NPC114700
0.8738 High Similarity NPC134967
0.8738 High Similarity NPC470029
0.8727 High Similarity NPC179429
0.8713 High Similarity NPC470591
0.8713 High Similarity NPC472273
0.87 High Similarity NPC215570
0.8687 High Similarity NPC473726
0.8667 High Similarity NPC215408
0.8654 High Similarity NPC97260
0.8654 High Similarity NPC139181
0.8654 High Similarity NPC476837
0.8611 High Similarity NPC469824
0.86 High Similarity NPC151214
0.86 High Similarity NPC191915
0.8598 High Similarity NPC469825
0.8532 High Similarity NPC477492
0.8529 High Similarity NPC210157
0.8515 High Similarity NPC57964
0.8515 High Similarity NPC94582
0.8505 High Similarity NPC469826
0.8505 High Similarity NPC202898
0.8505 High Similarity NPC92890
0.8505 High Similarity NPC475319
0.8485 Intermediate Similarity NPC65550
0.8476 Intermediate Similarity NPC107385
0.8476 Intermediate Similarity NPC34562
0.8462 Intermediate Similarity NPC475574
0.8431 Intermediate Similarity NPC238796
0.8431 Intermediate Similarity NPC252056
0.8431 Intermediate Similarity NPC203434
0.8431 Intermediate Similarity NPC142264
0.8431 Intermediate Similarity NPC476510
0.8431 Intermediate Similarity NPC237071
0.8426 Intermediate Similarity NPC220836
0.8426 Intermediate Similarity NPC94086
0.8426 Intermediate Similarity NPC233433
0.8426 Intermediate Similarity NPC473844
0.8426 Intermediate Similarity NPC273002
0.8426 Intermediate Similarity NPC51947
0.8426 Intermediate Similarity NPC92297
0.8426 Intermediate Similarity NPC473817
0.84 Intermediate Similarity NPC473830
0.84 Intermediate Similarity NPC204881
0.8396 Intermediate Similarity NPC470167
0.8381 Intermediate Similarity NPC470172
0.8365 Intermediate Similarity NPC470030
0.835 Intermediate Similarity NPC475207
0.835 Intermediate Similarity NPC233649
0.835 Intermediate Similarity NPC470028
0.8333 Intermediate Similarity NPC88744
0.8317 Intermediate Similarity NPC88962
0.8317 Intermediate Similarity NPC144790
0.8317 Intermediate Similarity NPC149400
0.8317 Intermediate Similarity NPC172838
0.8317 Intermediate Similarity NPC137004
0.8302 Intermediate Similarity NPC473406
0.8288 Intermediate Similarity NPC73986
0.8288 Intermediate Similarity NPC97002
0.8283 Intermediate Similarity NPC281004
0.8273 Intermediate Similarity NPC275668
0.8273 Intermediate Similarity NPC91838
0.8273 Intermediate Similarity NPC11035
0.8273 Intermediate Similarity NPC1876
0.8273 Intermediate Similarity NPC240734
0.8273 Intermediate Similarity NPC204392
0.8257 Intermediate Similarity NPC240125
0.8257 Intermediate Similarity NPC91583
0.8252 Intermediate Similarity NPC156377
0.8235 Intermediate Similarity NPC252253
0.8235 Intermediate Similarity NPC174024
0.8235 Intermediate Similarity NPC291547
0.8235 Intermediate Similarity NPC24960
0.8235 Intermediate Similarity NPC45959
0.8235 Intermediate Similarity NPC179859
0.8235 Intermediate Similarity NPC475436
0.8235 Intermediate Similarity NPC473774
0.8235 Intermediate Similarity NPC312678
0.8235 Intermediate Similarity NPC175
0.8235 Intermediate Similarity NPC253268
0.8235 Intermediate Similarity NPC131693
0.8235 Intermediate Similarity NPC309866
0.8235 Intermediate Similarity NPC473851
0.823 Intermediate Similarity NPC156651
0.8214 Intermediate Similarity NPC79193
0.8208 Intermediate Similarity NPC80640
0.82 Intermediate Similarity NPC102725
0.82 Intermediate Similarity NPC131466
0.82 Intermediate Similarity NPC473472
0.8198 Intermediate Similarity NPC470543
0.8198 Intermediate Similarity NPC243572
0.8174 Intermediate Similarity NPC170814
0.8173 Intermediate Similarity NPC471241
0.8155 Intermediate Similarity NPC473067
0.8155 Intermediate Similarity NPC305808
0.8155 Intermediate Similarity NPC92196
0.8155 Intermediate Similarity NPC473064
0.8155 Intermediate Similarity NPC473065
0.8137 Intermediate Similarity NPC297348
0.8137 Intermediate Similarity NPC249204
0.8137 Intermediate Similarity NPC177834
0.8137 Intermediate Similarity NPC477547
0.8137 Intermediate Similarity NPC141769
0.8137 Intermediate Similarity NPC234352
0.8137 Intermediate Similarity NPC250393
0.8137 Intermediate Similarity NPC48339
0.8137 Intermediate Similarity NPC477451
0.8137 Intermediate Similarity NPC325828
0.8136 Intermediate Similarity NPC273962
0.8131 Intermediate Similarity NPC471253
0.8125 Intermediate Similarity NPC102619
0.8125 Intermediate Similarity NPC146563
0.8119 Intermediate Similarity NPC473542
0.8119 Intermediate Similarity NPC279329
0.8119 Intermediate Similarity NPC77756
0.8119 Intermediate Similarity NPC223143
0.8108 Intermediate Similarity NPC274833
0.8103 Intermediate Similarity NPC470478
0.8077 Intermediate Similarity NPC121453
0.8077 Intermediate Similarity NPC304011
0.8077 Intermediate Similarity NPC139271
0.8077 Intermediate Similarity NPC476728
0.8073 Intermediate Similarity NPC287269
0.8073 Intermediate Similarity NPC126753
0.8058 Intermediate Similarity NPC264101
0.8058 Intermediate Similarity NPC222731
0.8058 Intermediate Similarity NPC471464
0.8058 Intermediate Similarity NPC291203
0.8058 Intermediate Similarity NPC294686
0.8058 Intermediate Similarity NPC217205
0.8056 Intermediate Similarity NPC267637
0.8053 Intermediate Similarity NPC54395
0.8053 Intermediate Similarity NPC469821
0.8039 Intermediate Similarity NPC210759
0.8039 Intermediate Similarity NPC36372
0.8039 Intermediate Similarity NPC293609
0.8039 Intermediate Similarity NPC307167
0.8039 Intermediate Similarity NPC476668
0.8039 Intermediate Similarity NPC229801
0.8039 Intermediate Similarity NPC473637
0.8039 Intermediate Similarity NPC149966
0.8039 Intermediate Similarity NPC5632
0.8037 Intermediate Similarity NPC94919
0.8036 Intermediate Similarity NPC472719
0.8036 Intermediate Similarity NPC477253
0.8036 Intermediate Similarity NPC207845
0.8019 Intermediate Similarity NPC80417
0.8018 Intermediate Similarity NPC470622
0.8017 Intermediate Similarity NPC471406
0.8 Intermediate Similarity NPC307534
0.8 Intermediate Similarity NPC43912
0.8 Intermediate Similarity NPC477223
0.8 Intermediate Similarity NPC239293
0.8 Intermediate Similarity NPC477222
0.8 Intermediate Similarity NPC207693
0.8 Intermediate Similarity NPC476112
0.8 Intermediate Similarity NPC140446
0.7982 Intermediate Similarity NPC469820
0.7982 Intermediate Similarity NPC469823
0.7982 Intermediate Similarity NPC475490
0.7982 Intermediate Similarity NPC137414
0.7982 Intermediate Similarity NPC273189
0.7982 Intermediate Similarity NPC184805
0.7981 Intermediate Similarity NPC107188
0.7981 Intermediate Similarity NPC211354
0.7981 Intermediate Similarity NPC19400
0.7981 Intermediate Similarity NPC474399
0.7981 Intermediate Similarity NPC473610
0.7981 Intermediate Similarity NPC6295
0.7981 Intermediate Similarity NPC107962
0.7981 Intermediate Similarity NPC206003
0.7981 Intermediate Similarity NPC473727
0.7981 Intermediate Similarity NPC470031
0.7981 Intermediate Similarity NPC475351
0.7961 Intermediate Similarity NPC311246
0.7961 Intermediate Similarity NPC277774
0.7961 Intermediate Similarity NPC476669
0.7961 Intermediate Similarity NPC167644
0.7949 Intermediate Similarity NPC47567
0.7949 Intermediate Similarity NPC412

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472079 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
0.875 High Similarity NPD8170 Clinical (unspecified phase)
0.8137 Intermediate Similarity NPD8171 Discontinued
0.7965 Intermediate Similarity NPD8133 Approved
0.7759 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7611 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD8328 Phase 3
0.7419 Intermediate Similarity NPD7736 Approved
0.7281 Intermediate Similarity NPD6412 Phase 2
0.7273 Intermediate Similarity NPD6118 Approved
0.7273 Intermediate Similarity NPD8294 Approved
0.7273 Intermediate Similarity NPD6114 Approved
0.7273 Intermediate Similarity NPD6697 Approved
0.7273 Intermediate Similarity NPD6115 Approved
0.7273 Intermediate Similarity NPD8377 Approved
0.7258 Intermediate Similarity NPD7507 Approved
0.7227 Intermediate Similarity NPD6940 Discontinued
0.7213 Intermediate Similarity NPD8378 Approved
0.7213 Intermediate Similarity NPD8033 Approved
0.7213 Intermediate Similarity NPD8380 Approved
0.7213 Intermediate Similarity NPD8379 Approved
0.7213 Intermediate Similarity NPD8296 Approved
0.7213 Intermediate Similarity NPD8335 Approved
0.72 Intermediate Similarity NPD8293 Discontinued
0.7172 Intermediate Similarity NPD6116 Phase 1
0.7129 Intermediate Similarity NPD6928 Phase 2
0.7087 Intermediate Similarity NPD7319 Approved
0.7071 Intermediate Similarity NPD6117 Approved
0.7016 Intermediate Similarity NPD6370 Approved
0.6975 Remote Similarity NPD6882 Approved
0.6975 Remote Similarity NPD8297 Approved
0.6967 Remote Similarity NPD7328 Approved
0.6967 Remote Similarity NPD7327 Approved
0.6911 Remote Similarity NPD7516 Approved
0.6905 Remote Similarity NPD7492 Approved
0.6885 Remote Similarity NPD6009 Approved
0.6869 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6855 Remote Similarity NPD6319 Approved
0.6855 Remote Similarity NPD6054 Approved
0.6855 Remote Similarity NPD6059 Approved
0.685 Remote Similarity NPD6616 Approved
0.6842 Remote Similarity NPD1700 Approved
0.6797 Remote Similarity NPD7078 Approved
0.6762 Remote Similarity NPD3669 Approved
0.6762 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6752 Remote Similarity NPD6675 Approved
0.6752 Remote Similarity NPD7128 Approved
0.6752 Remote Similarity NPD6402 Approved
0.6752 Remote Similarity NPD5739 Approved
0.6727 Remote Similarity NPD8034 Phase 2
0.6727 Remote Similarity NPD8035 Phase 2
0.6723 Remote Similarity NPD6373 Approved
0.6723 Remote Similarity NPD6372 Approved
0.6693 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6015 Approved
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5777 Approved
0.6667 Remote Similarity NPD7503 Approved
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6639 Remote Similarity NPD4632 Approved
0.6639 Remote Similarity NPD6686 Approved
0.6639 Remote Similarity NPD6881 Approved
0.6639 Remote Similarity NPD7320 Approved
0.6639 Remote Similarity NPD6899 Approved
0.6634 Remote Similarity NPD3703 Phase 2
0.6634 Remote Similarity NPD3702 Approved
0.6614 Remote Similarity NPD5988 Approved
0.6612 Remote Similarity NPD6649 Approved
0.6612 Remote Similarity NPD8130 Phase 1
0.6612 Remote Similarity NPD6650 Approved
0.6571 Remote Similarity NPD1779 Approved
0.6571 Remote Similarity NPD1780 Approved
0.6566 Remote Similarity NPD4244 Approved
0.6566 Remote Similarity NPD4245 Approved
0.6566 Remote Similarity NPD4789 Approved
0.6555 Remote Similarity NPD5697 Approved
0.6555 Remote Similarity NPD5701 Approved
0.6529 Remote Similarity NPD7290 Approved
0.6529 Remote Similarity NPD6883 Approved
0.6529 Remote Similarity NPD7102 Approved
0.6481 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6475 Remote Similarity NPD6847 Approved
0.6475 Remote Similarity NPD6869 Approved
0.6475 Remote Similarity NPD6617 Approved
0.6465 Remote Similarity NPD3698 Phase 2
0.6465 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6014 Approved
0.6446 Remote Similarity NPD6013 Approved
0.6446 Remote Similarity NPD6012 Approved
0.6435 Remote Similarity NPD6084 Phase 2
0.6435 Remote Similarity NPD6083 Phase 2
0.6406 Remote Similarity NPD5983 Phase 2
0.6404 Remote Similarity NPD7991 Discontinued
0.6364 Remote Similarity NPD6011 Approved
0.6364 Remote Similarity NPD6033 Approved
0.6341 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6337 Remote Similarity NPD6081 Approved
0.6336 Remote Similarity NPD6336 Discontinued
0.6308 Remote Similarity NPD6067 Discontinued
0.63 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6239 Remote Similarity NPD7638 Approved
0.6214 Remote Similarity NPD1810 Approved
0.6214 Remote Similarity NPD1811 Approved
0.62 Remote Similarity NPD5361 Clinical (unspecified phase)
0.62 Remote Similarity NPD5360 Phase 3
0.6186 Remote Similarity NPD7639 Approved
0.6186 Remote Similarity NPD8418 Phase 2
0.6186 Remote Similarity NPD7640 Approved
0.6179 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6174 Remote Similarity NPD7748 Approved
0.6162 Remote Similarity NPD4224 Phase 2
0.6154 Remote Similarity NPD8517 Approved
0.6154 Remote Similarity NPD6921 Approved
0.6154 Remote Similarity NPD8516 Approved
0.6154 Remote Similarity NPD7902 Approved
0.6154 Remote Similarity NPD4755 Approved
0.6154 Remote Similarity NPD8515 Approved
0.6154 Remote Similarity NPD8513 Phase 3
0.6142 Remote Similarity NPD6274 Approved
0.6132 Remote Similarity NPD4238 Approved
0.6132 Remote Similarity NPD4802 Phase 2
0.6129 Remote Similarity NPD4634 Approved
0.6124 Remote Similarity NPD7100 Approved
0.6124 Remote Similarity NPD7101 Approved
0.6121 Remote Similarity NPD5695 Phase 3
0.6102 Remote Similarity NPD5696 Approved
0.6094 Remote Similarity NPD7115 Discovery
0.6087 Remote Similarity NPD6399 Phase 3
0.6083 Remote Similarity NPD8086 Approved
0.6083 Remote Similarity NPD8083 Approved
0.6083 Remote Similarity NPD8082 Approved
0.6083 Remote Similarity NPD8138 Approved
0.6083 Remote Similarity NPD8085 Approved
0.6083 Remote Similarity NPD8139 Approved
0.6083 Remote Similarity NPD8084 Approved
0.6083 Remote Similarity NPD7632 Discontinued
0.608 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6078 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7329 Approved
0.6066 Remote Similarity NPD6008 Approved
0.6061 Remote Similarity NPD3171 Clinical (unspecified phase)
0.605 Remote Similarity NPD4700 Approved
0.605 Remote Similarity NPD5286 Approved
0.605 Remote Similarity NPD5285 Approved
0.605 Remote Similarity NPD4696 Approved
0.6047 Remote Similarity NPD6335 Approved
0.6033 Remote Similarity NPD8276 Approved
0.6033 Remote Similarity NPD8275 Approved
0.6031 Remote Similarity NPD6909 Approved
0.6031 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6 Remote Similarity NPD7515 Phase 2
0.5984 Remote Similarity NPD8081 Approved
0.5981 Remote Similarity NPD3671 Phase 1
0.5969 Remote Similarity NPD6317 Approved
0.5968 Remote Similarity NPD8174 Phase 2
0.595 Remote Similarity NPD5211 Phase 2
0.595 Remote Similarity NPD8301 Approved
0.595 Remote Similarity NPD8300 Approved
0.595 Remote Similarity NPD5225 Approved
0.595 Remote Similarity NPD5226 Approved
0.595 Remote Similarity NPD4633 Approved
0.595 Remote Similarity NPD5224 Approved
0.5935 Remote Similarity NPD4767 Approved
0.5935 Remote Similarity NPD4768 Approved
0.5935 Remote Similarity NPD8393 Approved
0.5923 Remote Similarity NPD6313 Approved
0.5923 Remote Similarity NPD6314 Approved
0.5922 Remote Similarity NPD2687 Approved
0.5922 Remote Similarity NPD2686 Approved
0.5922 Remote Similarity NPD2254 Approved
0.5912 Remote Similarity NPD5956 Approved
0.5902 Remote Similarity NPD5174 Approved
0.5902 Remote Similarity NPD5175 Approved
0.5897 Remote Similarity NPD7900 Approved
0.5897 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5877 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5877 Remote Similarity NPD5737 Approved
0.5877 Remote Similarity NPD6672 Approved
0.5868 Remote Similarity NPD5223 Approved
0.5865 Remote Similarity NPD4758 Discontinued
0.5856 Remote Similarity NPD4788 Approved
0.5854 Remote Similarity NPD5141 Approved
0.585 Remote Similarity NPD7625 Phase 1
0.5847 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5841 Remote Similarity NPD6098 Approved
0.584 Remote Similarity NPD4730 Approved
0.584 Remote Similarity NPD4729 Approved
0.5833 Remote Similarity NPD5364 Discontinued
0.5827 Remote Similarity NPD8449 Approved
0.5826 Remote Similarity NPD6080 Approved
0.5826 Remote Similarity NPD6673 Approved
0.5826 Remote Similarity NPD4753 Phase 2
0.5826 Remote Similarity NPD6904 Approved
0.5812 Remote Similarity NPD4202 Approved
0.5789 Remote Similarity NPD8274 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3337549
ZINC  

Physicochemical Properties

Molecular Weight:  662.40
ALogP:  -0.3743
MLogP:  4.43
XLogP:  5.143
# Rotatable Bonds:  18
Polar Surface Area:  151.98
# H-Bond Aceptor:  10
# H-Bond Donor:  4
# 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