Natural Product: NPC471779

Natural Product ID:  NPC471779
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H38O7
Standard InCHIKey:  DRUDFVNYDQVNSU-NPKIKJJUSA-N
Standard InCHI:  InChI=1S/C25H38O7/c1-13-10-19(29)22-23(32-16(4)28)18-11-17(30-14(2)26)8-9-25(18,7)12-20(31-15(3)27)21(13)24(22,5)6/h17-20,22-23,29H,8-12H2,1-7H3/t17-,18-,19?,20-,22-,23-,25-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2([C@@H](C1)[C@H](OC(=O)C)[C@@H]1C(O)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C
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
NPO29841 Taxus yunnanensis Species Taxaceae Eukaryota PMID[12217376]
NPO31343 Taxus chinensis Species Taxaceae Eukaryota PMID[12217376]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1178 Cell Line KB 3-1 Homo sapiens ED50 = 17.3 ug/ml 14640569
NPT1178 Cell Line KB 3-1 Homo sapiens ED50 = 9.6 ug/ml 14640569

  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 NPC471779 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
0.9759 High Similarity NPC261320
0.9643 High Similarity NPC220216
0.9529 High Similarity NPC124374
0.9419 High Similarity NPC99653
0.931 High Similarity NPC105375
0.931 High Similarity NPC182826
0.9205 High Similarity NPC471786
0.9205 High Similarity NPC37603
0.9186 High Similarity NPC48732
0.9167 High Similarity NPC102996
0.9101 High Similarity NPC471765
0.9101 High Similarity NPC221801
0.9101 High Similarity NPC211810
0.9101 High Similarity NPC284194
0.9101 High Similarity NPC129569
0.9091 High Similarity NPC472416
0.9091 High Similarity NPC472360
0.9059 High Similarity NPC102640
0.8953 High Similarity NPC69713
0.8804 High Similarity NPC79303
0.8804 High Similarity NPC188968
0.8652 High Similarity NPC477574
0.8636 High Similarity NPC246028
0.8602 High Similarity NPC271295
0.8587 High Similarity NPC473244
0.8488 Intermediate Similarity NPC102048
0.8444 Intermediate Similarity NPC234335
0.8444 Intermediate Similarity NPC41239
0.8421 Intermediate Similarity NPC137430
0.837 Intermediate Similarity NPC276110
0.8351 Intermediate Similarity NPC111952
0.8333 Intermediate Similarity NPC8196
0.8333 Intermediate Similarity NPC99266
0.8316 Intermediate Similarity NPC475617
0.8265 Intermediate Similarity NPC472390
0.8265 Intermediate Similarity NPC143609
0.8261 Intermediate Similarity NPC105490
0.8235 Intermediate Similarity NPC469802
0.8229 Intermediate Similarity NPC165250
0.8229 Intermediate Similarity NPC238397
0.8229 Intermediate Similarity NPC471363
0.8229 Intermediate Similarity NPC476471
0.8229 Intermediate Similarity NPC475344
0.8222 Intermediate Similarity NPC16265
0.8211 Intermediate Similarity NPC228251
0.8211 Intermediate Similarity NPC477968
0.8211 Intermediate Similarity NPC20113
0.8211 Intermediate Similarity NPC477972
0.8211 Intermediate Similarity NPC161527
0.8211 Intermediate Similarity NPC477971
0.8211 Intermediate Similarity NPC219285
0.8182 Intermediate Similarity NPC35933
0.8182 Intermediate Similarity NPC472439
0.8182 Intermediate Similarity NPC469916
0.8152 Intermediate Similarity NPC7349
0.8152 Intermediate Similarity NPC472640
0.8152 Intermediate Similarity NPC472641
0.8144 Intermediate Similarity NPC127933
0.8144 Intermediate Similarity NPC7644
0.8144 Intermediate Similarity NPC134270
0.8144 Intermediate Similarity NPC7613
0.8144 Intermediate Similarity NPC474124
0.8144 Intermediate Similarity NPC475889
0.8132 Intermediate Similarity NPC78973
0.8125 Intermediate Similarity NPC472554
0.8125 Intermediate Similarity NPC97435
0.8118 Intermediate Similarity NPC242767
0.81 Intermediate Similarity NPC475586
0.809 Intermediate Similarity NPC471219
0.8085 Intermediate Similarity NPC165632
0.8085 Intermediate Similarity NPC475304
0.8081 Intermediate Similarity NPC112780
0.8065 Intermediate Similarity NPC474922
0.8061 Intermediate Similarity NPC81567
0.8061 Intermediate Similarity NPC201880
0.8061 Intermediate Similarity NPC264867
0.8061 Intermediate Similarity NPC470321
0.8061 Intermediate Similarity NPC473543
0.8061 Intermediate Similarity NPC473207
0.8041 Intermediate Similarity NPC295791
0.8041 Intermediate Similarity NPC472552
0.8022 Intermediate Similarity NPC314727
0.8022 Intermediate Similarity NPC20946
0.8021 Intermediate Similarity NPC38855
0.8 Intermediate Similarity NPC254121
0.8 Intermediate Similarity NPC98112
0.8 Intermediate Similarity NPC51499
0.8 Intermediate Similarity NPC151393
0.8 Intermediate Similarity NPC166857
0.8 Intermediate Similarity NPC131329
0.798 Intermediate Similarity NPC252296
0.7979 Intermediate Similarity NPC471372
0.7979 Intermediate Similarity NPC472189
0.7979 Intermediate Similarity NPC471362
0.7959 Intermediate Similarity NPC473523
0.7959 Intermediate Similarity NPC159533
0.7957 Intermediate Similarity NPC110022
0.7955 Intermediate Similarity NPC23748
0.7938 Intermediate Similarity NPC11974
0.7935 Intermediate Similarity NPC472642
0.7935 Intermediate Similarity NPC209816
0.7931 Intermediate Similarity NPC25554
0.7917 Intermediate Similarity NPC325229
0.7917 Intermediate Similarity NPC216478
0.7917 Intermediate Similarity NPC275086
0.7917 Intermediate Similarity NPC278673
0.7912 Intermediate Similarity NPC291665
0.79 Intermediate Similarity NPC109376
0.79 Intermediate Similarity NPC125423
0.79 Intermediate Similarity NPC88013
0.79 Intermediate Similarity NPC184512
0.79 Intermediate Similarity NPC475781
0.79 Intermediate Similarity NPC473586
0.7895 Intermediate Similarity NPC57664
0.7895 Intermediate Similarity NPC276103
0.7895 Intermediate Similarity NPC88009
0.7895 Intermediate Similarity NPC54248
0.7895 Intermediate Similarity NPC171598
0.7889 Intermediate Similarity NPC250981
0.7889 Intermediate Similarity NPC131813
0.7872 Intermediate Similarity NPC3359
0.7872 Intermediate Similarity NPC469491
0.7872 Intermediate Similarity NPC250075
0.7865 Intermediate Similarity NPC32223
0.7865 Intermediate Similarity NPC83702
0.7857 Intermediate Similarity NPC475038
0.7857 Intermediate Similarity NPC11956
0.7857 Intermediate Similarity NPC476081
0.7857 Intermediate Similarity NPC109195
0.7857 Intermediate Similarity NPC469606
0.7857 Intermediate Similarity NPC273005
0.7857 Intermediate Similarity NPC31058
0.7849 Intermediate Similarity NPC78594
0.7849 Intermediate Similarity NPC249034
0.7849 Intermediate Similarity NPC130840
0.7841 Intermediate Similarity NPC256112
0.7841 Intermediate Similarity NPC471218
0.7835 Intermediate Similarity NPC324841
0.7835 Intermediate Similarity NPC474190
0.7835 Intermediate Similarity NPC473510
0.7826 Intermediate Similarity NPC473647
0.7826 Intermediate Similarity NPC470819
0.7822 Intermediate Similarity NPC325054
0.7822 Intermediate Similarity NPC128795
0.7822 Intermediate Similarity NPC311223
0.7822 Intermediate Similarity NPC217921
0.7822 Intermediate Similarity NPC475263
0.7822 Intermediate Similarity NPC135015
0.7822 Intermediate Similarity NPC470024
0.7822 Intermediate Similarity NPC224660
0.7822 Intermediate Similarity NPC48548
0.7812 Intermediate Similarity NPC121402
0.7812 Intermediate Similarity NPC239547
0.7812 Intermediate Similarity NPC151681
0.7812 Intermediate Similarity NPC210337
0.7812 Intermediate Similarity NPC175351
0.7812 Intermediate Similarity NPC91197
0.7812 Intermediate Similarity NPC472188
0.7812 Intermediate Similarity NPC132753
0.7812 Intermediate Similarity NPC224356
0.7812 Intermediate Similarity NPC125551
0.7812 Intermediate Similarity NPC309503
0.7812 Intermediate Similarity NPC155319
0.7812 Intermediate Similarity NPC96597
0.7802 Intermediate Similarity NPC245004
0.7802 Intermediate Similarity NPC471796
0.78 Intermediate Similarity NPC220217
0.78 Intermediate Similarity NPC119855
0.78 Intermediate Similarity NPC172867
0.78 Intermediate Similarity NPC88349
0.7789 Intermediate Similarity NPC292178
0.7789 Intermediate Similarity NPC86893
0.7789 Intermediate Similarity NPC111273
0.7789 Intermediate Similarity NPC135224
0.7789 Intermediate Similarity NPC471915
0.7789 Intermediate Similarity NPC476720
0.7789 Intermediate Similarity NPC477969
0.7778 Intermediate Similarity NPC471208
0.7778 Intermediate Similarity NPC45897
0.7778 Intermediate Similarity NPC120009
0.7778 Intermediate Similarity NPC23584
0.7778 Intermediate Similarity NPC474822
0.7766 Intermediate Similarity NPC53555
0.7755 Intermediate Similarity NPC235920
0.7755 Intermediate Similarity NPC280991
0.7755 Intermediate Similarity NPC96784
0.7753 Intermediate Similarity NPC474789
0.7753 Intermediate Similarity NPC52108
0.7753 Intermediate Similarity NPC49208
0.7745 Intermediate Similarity NPC40728
0.7745 Intermediate Similarity NPC31522
0.7745 Intermediate Similarity NPC316974
0.7742 Intermediate Similarity NPC232202
0.7742 Intermediate Similarity NPC470817
0.7732 Intermediate Similarity NPC472186
0.7732 Intermediate Similarity NPC476800
0.7732 Intermediate Similarity NPC247233
0.7732 Intermediate Similarity NPC471366
0.7732 Intermediate Similarity NPC318917
0.7727 Intermediate Similarity NPC142163

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471779 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
0.7732 Intermediate Similarity NPD7638 Approved
0.7653 Intermediate Similarity NPD7639 Approved
0.7653 Intermediate Similarity NPD7640 Approved
0.75 Intermediate Similarity NPD7632 Discontinued
0.7404 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD5344 Discontinued
0.72 Intermediate Similarity NPD4225 Approved
0.717 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD5779 Approved
0.7041 Intermediate Similarity NPD5778 Approved
0.7041 Intermediate Similarity NPD6399 Phase 3
0.6981 Remote Similarity NPD6686 Approved
0.6961 Remote Similarity NPD6648 Approved
0.6939 Remote Similarity NPD7637 Suspended
0.6923 Remote Similarity NPD7645 Phase 2
0.6916 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6915 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6915 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6907 Remote Similarity NPD6051 Approved
0.6887 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7328 Approved
0.6875 Remote Similarity NPD7327 Approved
0.6842 Remote Similarity NPD8033 Approved
0.6837 Remote Similarity NPD46 Approved
0.6837 Remote Similarity NPD7838 Discovery
0.6837 Remote Similarity NPD6698 Approved
0.6814 Remote Similarity NPD7516 Approved
0.6809 Remote Similarity NPD6695 Phase 3
0.68 Remote Similarity NPD7748 Approved
0.6768 Remote Similarity NPD6411 Approved
0.6768 Remote Similarity NPD7515 Phase 2
0.6765 Remote Similarity NPD7902 Approved
0.6754 Remote Similarity NPD8377 Approved
0.6754 Remote Similarity NPD8294 Approved
0.6727 Remote Similarity NPD6053 Discontinued
0.6696 Remote Similarity NPD8380 Approved
0.6696 Remote Similarity NPD8296 Approved
0.6696 Remote Similarity NPD8379 Approved
0.6696 Remote Similarity NPD8335 Approved
0.6696 Remote Similarity NPD8378 Approved
0.6696 Remote Similarity NPD7503 Approved
0.6667 Remote Similarity NPD7525 Registered
0.6667 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8264 Approved
0.6667 Remote Similarity NPD6942 Approved
0.6667 Remote Similarity NPD7339 Approved
0.6637 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6637 Remote Similarity NPD7115 Discovery
0.6636 Remote Similarity NPD6402 Approved
0.6636 Remote Similarity NPD7128 Approved
0.6636 Remote Similarity NPD5739 Approved
0.6636 Remote Similarity NPD6675 Approved
0.6593 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6566 Remote Similarity NPD6101 Approved
0.6566 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4786 Approved
0.6559 Remote Similarity NPD6929 Approved
0.6531 Remote Similarity NPD7524 Approved
0.6531 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7750 Discontinued
0.6526 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6526 Remote Similarity NPD3667 Approved
0.6518 Remote Similarity NPD8133 Approved
0.6514 Remote Similarity NPD7320 Approved
0.6514 Remote Similarity NPD6881 Approved
0.6514 Remote Similarity NPD6899 Approved
0.6495 Remote Similarity NPD1694 Approved
0.6489 Remote Similarity NPD4748 Discontinued
0.6489 Remote Similarity NPD6931 Approved
0.6489 Remote Similarity NPD6930 Phase 2
0.6471 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7900 Approved
0.6471 Remote Similarity NPD7507 Approved
0.6455 Remote Similarity NPD6372 Approved
0.6455 Remote Similarity NPD6373 Approved
0.6442 Remote Similarity NPD6084 Phase 2
0.6442 Remote Similarity NPD6083 Phase 2
0.6436 Remote Similarity NPD8035 Phase 2
0.6436 Remote Similarity NPD8034 Phase 2
0.6422 Remote Similarity NPD6412 Phase 2
0.6422 Remote Similarity NPD5701 Approved
0.6422 Remote Similarity NPD5697 Approved
0.6415 Remote Similarity NPD4159 Approved
0.6396 Remote Similarity NPD7102 Approved
0.6396 Remote Similarity NPD7290 Approved
0.6396 Remote Similarity NPD6883 Approved
0.6381 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4250 Approved
0.6364 Remote Similarity NPD4251 Approved
0.6344 Remote Similarity NPD6925 Approved
0.6344 Remote Similarity NPD5776 Phase 2
0.6339 Remote Similarity NPD8130 Phase 1
0.6339 Remote Similarity NPD6617 Approved
0.6339 Remote Similarity NPD6847 Approved
0.6339 Remote Similarity NPD6650 Approved
0.6339 Remote Similarity NPD6869 Approved
0.6339 Remote Similarity NPD6649 Approved
0.633 Remote Similarity NPD6008 Approved
0.6327 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6316 Remote Similarity NPD7332 Phase 2
0.6316 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6316 Remote Similarity NPD7514 Phase 3
0.6311 Remote Similarity NPD7319 Approved
0.6306 Remote Similarity NPD6012 Approved
0.6306 Remote Similarity NPD6014 Approved
0.6306 Remote Similarity NPD6013 Approved
0.6283 Remote Similarity NPD6882 Approved
0.6283 Remote Similarity NPD8297 Approved
0.6277 Remote Similarity NPD6118 Approved
0.6277 Remote Similarity NPD7145 Approved
0.6277 Remote Similarity NPD6114 Approved
0.6277 Remote Similarity NPD6697 Approved
0.6277 Remote Similarity NPD6115 Approved
0.6275 Remote Similarity NPD7983 Approved
0.6275 Remote Similarity NPD7087 Discontinued
0.6263 Remote Similarity NPD7146 Approved
0.6263 Remote Similarity NPD5330 Approved
0.6263 Remote Similarity NPD7521 Approved
0.6263 Remote Similarity NPD4249 Approved
0.6263 Remote Similarity NPD7334 Approved
0.6263 Remote Similarity NPD6684 Approved
0.6263 Remote Similarity NPD6409 Approved
0.6263 Remote Similarity NPD3618 Phase 1
0.625 Remote Similarity NPD6902 Approved
0.625 Remote Similarity NPD5695 Phase 3
0.625 Remote Similarity NPD6371 Approved
0.6238 Remote Similarity NPD5328 Approved
0.6228 Remote Similarity NPD4632 Approved
0.6216 Remote Similarity NPD6011 Approved
0.6196 Remote Similarity NPD6924 Approved
0.6196 Remote Similarity NPD6926 Approved
0.6195 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6319 Approved
0.617 Remote Similarity NPD6932 Approved
0.617 Remote Similarity NPD6116 Phase 1
0.6167 Remote Similarity NPD8328 Phase 3
0.6162 Remote Similarity NPD6893 Approved
0.6146 Remote Similarity NPD4821 Approved
0.6146 Remote Similarity NPD4819 Approved
0.6146 Remote Similarity NPD4820 Approved
0.6146 Remote Similarity NPD4822 Approved
0.6146 Remote Similarity NPD7509 Discontinued
0.6139 Remote Similarity NPD5737 Approved
0.6139 Remote Similarity NPD6903 Approved
0.6139 Remote Similarity NPD6672 Approved
0.6139 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6134 Remote Similarity NPD8515 Approved
0.6134 Remote Similarity NPD8516 Approved
0.6134 Remote Similarity NPD8513 Phase 3
0.6134 Remote Similarity NPD8517 Approved
0.6132 Remote Similarity NPD4755 Approved
0.6129 Remote Similarity NPD8039 Approved
0.6122 Remote Similarity NPD7154 Phase 3
0.6117 Remote Similarity NPD6079 Approved
0.6116 Remote Similarity NPD7492 Approved
0.6105 Remote Similarity NPD4268 Approved
0.6105 Remote Similarity NPD4271 Approved
0.6095 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6092 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6082 Remote Similarity NPD6898 Phase 1
0.6078 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6075 Remote Similarity NPD5696 Approved
0.6068 Remote Similarity NPD6009 Approved
0.6066 Remote Similarity NPD6616 Approved
0.6064 Remote Similarity NPD6933 Approved
0.6064 Remote Similarity NPD6117 Approved
0.6061 Remote Similarity NPD3666 Approved
0.6061 Remote Similarity NPD3133 Approved
0.6061 Remote Similarity NPD3668 Phase 3
0.6061 Remote Similarity NPD3665 Phase 1
0.6058 Remote Similarity NPD4202 Approved
0.6055 Remote Similarity NPD5211 Phase 2
0.6053 Remote Similarity NPD8413 Clinical (unspecified phase)
0.605 Remote Similarity NPD6059 Approved
0.605 Remote Similarity NPD6054 Approved
0.6042 Remote Similarity NPD6683 Phase 2
0.6033 Remote Similarity NPD7604 Phase 2
0.6022 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6019 Remote Similarity NPD4700 Approved
0.6019 Remote Similarity NPD5285 Approved
0.6019 Remote Similarity NPD4696 Approved
0.6019 Remote Similarity NPD3168 Discontinued
0.6019 Remote Similarity NPD5286 Approved
0.6019 Remote Similarity NPD5785 Approved
0.6016 Remote Similarity NPD7078 Approved
0.6016 Remote Similarity NPD8293 Discontinued
0.6 Remote Similarity NPD6921 Approved
0.6 Remote Similarity NPD5983 Phase 2
0.5983 Remote Similarity NPD6274 Approved
0.5982 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5979 Remote Similarity NPD6928 Phase 2
0.5978 Remote Similarity NPD7152 Approved
0.5978 Remote Similarity NPD7151 Approved
0.5978 Remote Similarity NPD7150 Approved
0.5968 Remote Similarity NPD7736 Approved
0.5966 Remote Similarity NPD7101 Approved
0.5966 Remote Similarity NPD7100 Approved
0.5962 Remote Similarity NPD5693 Phase 1
0.596 Remote Similarity NPD5362 Discontinued

Structure

External Identifiers

PubChem CID   44326976
ChEMBL   CHEMBL319796
ZINC  

Physicochemical Properties

Molecular Weight:  450.26
ALogP:  0.5421
MLogP:  3.44
XLogP:  3.329
# Rotatable Bonds:  14
Polar Surface Area:  99.13
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  32

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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