Natural Product: NPC476189

Natural Product ID:  NPC476189
Common Name:   17-Methoxydihydropseurata C
IUPAC Name:  
Synonyms:   17-methoxydihydropseurata C
Molecular Formula:   C23H36O7
Standard InCHIKey:  VGLJFHNDCOXSLD-XXKYNMLDSA-N
Standard InCHI:  InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1
Canonical SMILES:  COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)OC(=O)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
NPO24459 Isodon pharicus Species Lamiaceae Eukaryota PMID[19425589]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 = 7420 nM 10650079
NPT519 Cell Line SH-SY5Y Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM DrugMatrix in vivo data: Pathology
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 21074443
NPT2678 Cell Line NB-4 Homo sapiens IC50 = 8740 nM 25443644

  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 NPC476189 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
0.9121 High Similarity NPC62407
0.9121 High Similarity NPC287354
0.907 High Similarity NPC473336
0.907 High Similarity NPC471044
0.9 High Similarity NPC52756
0.8966 High Similarity NPC473350
0.8889 High Similarity NPC77756
0.8817 High Similarity NPC116683
0.8778 High Similarity NPC67653
0.8778 High Similarity NPC61688
0.8778 High Similarity NPC200580
0.8778 High Similarity NPC471459
0.875 High Similarity NPC470172
0.8723 High Similarity NPC471241
0.8673 High Similarity NPC37600
0.8667 High Similarity NPC226491
0.8667 High Similarity NPC477614
0.866 High Similarity NPC473406
0.8652 High Similarity NPC302111
0.8652 High Similarity NPC472272
0.8652 High Similarity NPC83242
0.8636 High Similarity NPC477434
0.8636 High Similarity NPC50438
0.8636 High Similarity NPC219535
0.8636 High Similarity NPC237938
0.8617 High Similarity NPC193785
0.8602 High Similarity NPC470424
0.8495 Intermediate Similarity NPC161035
0.8488 Intermediate Similarity NPC320144
0.8488 Intermediate Similarity NPC80891
0.8488 Intermediate Similarity NPC201276
0.8485 Intermediate Similarity NPC295366
0.8478 Intermediate Similarity NPC475211
0.8478 Intermediate Similarity NPC88337
0.8478 Intermediate Similarity NPC476296
0.8469 Intermediate Similarity NPC471253
0.8469 Intermediate Similarity NPC87927
0.8462 Intermediate Similarity NPC3032
0.8462 Intermediate Similarity NPC473319
0.8462 Intermediate Similarity NPC131104
0.8454 Intermediate Similarity NPC121218
0.8454 Intermediate Similarity NPC289148
0.8454 Intermediate Similarity NPC253886
0.8454 Intermediate Similarity NPC163963
0.8454 Intermediate Similarity NPC46848
0.8454 Intermediate Similarity NPC52899
0.8438 Intermediate Similarity NPC471038
0.8438 Intermediate Similarity NPC476294
0.8427 Intermediate Similarity NPC319909
0.8427 Intermediate Similarity NPC473299
0.8409 Intermediate Similarity NPC289486
0.8409 Intermediate Similarity NPC61107
0.8404 Intermediate Similarity NPC477495
0.8404 Intermediate Similarity NPC470423
0.8384 Intermediate Similarity NPC88469
0.8384 Intermediate Similarity NPC327093
0.8372 Intermediate Similarity NPC80089
0.8372 Intermediate Similarity NPC34046
0.8372 Intermediate Similarity NPC224802
0.8372 Intermediate Similarity NPC324700
0.8372 Intermediate Similarity NPC185465
0.8372 Intermediate Similarity NPC171426
0.837 Intermediate Similarity NPC56962
0.837 Intermediate Similarity NPC477443
0.837 Intermediate Similarity NPC477440
0.837 Intermediate Similarity NPC24705
0.8367 Intermediate Similarity NPC76866
0.8367 Intermediate Similarity NPC286519
0.8367 Intermediate Similarity NPC304832
0.8367 Intermediate Similarity NPC214946
0.8367 Intermediate Similarity NPC244969
0.8367 Intermediate Similarity NPC88203
0.8367 Intermediate Similarity NPC170615
0.8367 Intermediate Similarity NPC213528
0.8367 Intermediate Similarity NPC148628
0.8367 Intermediate Similarity NPC275990
0.8367 Intermediate Similarity NPC246736
0.8352 Intermediate Similarity NPC239938
0.8352 Intermediate Similarity NPC263802
0.8351 Intermediate Similarity NPC287676
0.8351 Intermediate Similarity NPC108371
0.8316 Intermediate Similarity NPC305808
0.8315 Intermediate Similarity NPC327451
0.8295 Intermediate Similarity NPC469745
0.8283 Intermediate Similarity NPC469985
0.8283 Intermediate Similarity NPC107385
0.828 Intermediate Similarity NPC477433
0.828 Intermediate Similarity NPC477444
0.828 Intermediate Similarity NPC477442
0.8276 Intermediate Similarity NPC476176
0.8265 Intermediate Similarity NPC178853
0.8256 Intermediate Similarity NPC207010
0.8256 Intermediate Similarity NPC477918
0.8256 Intermediate Similarity NPC317913
0.8252 Intermediate Similarity NPC94650
0.8247 Intermediate Similarity NPC474793
0.8247 Intermediate Similarity NPC162459
0.8247 Intermediate Similarity NPC16911
0.8247 Intermediate Similarity NPC38471
0.8247 Intermediate Similarity NPC78427
0.8247 Intermediate Similarity NPC38296
0.8247 Intermediate Similarity NPC28864
0.8247 Intermediate Similarity NPC98837
0.8247 Intermediate Similarity NPC20479
0.8242 Intermediate Similarity NPC476726
0.8242 Intermediate Similarity NPC476727
0.8229 Intermediate Similarity NPC234564
0.8229 Intermediate Similarity NPC200054
0.8229 Intermediate Similarity NPC476728
0.8229 Intermediate Similarity NPC329910
0.8229 Intermediate Similarity NPC29410
0.8202 Intermediate Similarity NPC477935
0.8202 Intermediate Similarity NPC317066
0.8202 Intermediate Similarity NPC121121
0.82 Intermediate Similarity NPC98603
0.82 Intermediate Similarity NPC470167
0.82 Intermediate Similarity NPC100078
0.82 Intermediate Similarity NPC29705
0.82 Intermediate Similarity NPC47281
0.8191 Intermediate Similarity NPC474065
0.8191 Intermediate Similarity NPC475878
0.8182 Intermediate Similarity NPC471254
0.8182 Intermediate Similarity NPC477851
0.8182 Intermediate Similarity NPC470609
0.8182 Intermediate Similarity NPC474714
0.8163 Intermediate Similarity NPC94906
0.8163 Intermediate Similarity NPC293866
0.8161 Intermediate Similarity NPC471045
0.8144 Intermediate Similarity NPC472273
0.8144 Intermediate Similarity NPC253586
0.814 Intermediate Similarity NPC4209
0.814 Intermediate Similarity NPC472486
0.814 Intermediate Similarity NPC474020
0.814 Intermediate Similarity NPC472487
0.814 Intermediate Similarity NPC477933
0.814 Intermediate Similarity NPC471046
0.814 Intermediate Similarity NPC477932
0.8137 Intermediate Similarity NPC316930
0.8137 Intermediate Similarity NPC112895
0.8137 Intermediate Similarity NPC218123
0.8137 Intermediate Similarity NPC211224
0.8137 Intermediate Similarity NPC231278
0.8132 Intermediate Similarity NPC266651
0.8132 Intermediate Similarity NPC477205
0.8125 Intermediate Similarity NPC470031
0.8125 Intermediate Similarity NPC470232
0.8125 Intermediate Similarity NPC205173
0.8125 Intermediate Similarity NPC470229
0.8125 Intermediate Similarity NPC17336
0.8125 Intermediate Similarity NPC98639
0.8119 Intermediate Similarity NPC200957
0.8119 Intermediate Similarity NPC138908
0.8119 Intermediate Similarity NPC28791
0.8119 Intermediate Similarity NPC306776
0.8119 Intermediate Similarity NPC50535
0.8119 Intermediate Similarity NPC166079
0.8111 Intermediate Similarity NPC15091
0.81 Intermediate Similarity NPC139347
0.81 Intermediate Similarity NPC470310
0.81 Intermediate Similarity NPC277074
0.81 Intermediate Similarity NPC209298
0.81 Intermediate Similarity NPC216114
0.81 Intermediate Similarity NPC122811
0.809 Intermediate Similarity NPC58631
0.8081 Intermediate Similarity NPC39683
0.8081 Intermediate Similarity NPC236585
0.8081 Intermediate Similarity NPC75941
0.8081 Intermediate Similarity NPC295276
0.8077 Intermediate Similarity NPC469824
0.8077 Intermediate Similarity NPC470281
0.8068 Intermediate Similarity NPC472310
0.8065 Intermediate Similarity NPC471221
0.8065 Intermediate Similarity NPC236459
0.8061 Intermediate Similarity NPC472028
0.8061 Intermediate Similarity NPC89099
0.8061 Intermediate Similarity NPC253995
0.8058 Intermediate Similarity NPC320475
0.8058 Intermediate Similarity NPC321661
0.8046 Intermediate Similarity NPC471151
0.8043 Intermediate Similarity NPC248216
0.8043 Intermediate Similarity NPC80700
0.8043 Intermediate Similarity NPC120395
0.8041 Intermediate Similarity NPC13949
0.8039 Intermediate Similarity NPC251824
0.8039 Intermediate Similarity NPC86852
0.8039 Intermediate Similarity NPC176949
0.8039 Intermediate Similarity NPC166993
0.8039 Intermediate Similarity NPC201908
0.8023 Intermediate Similarity NPC125767
0.8023 Intermediate Similarity NPC477934
0.8023 Intermediate Similarity NPC212733
0.8023 Intermediate Similarity NPC21220
0.8023 Intermediate Similarity NPC159789
0.8022 Intermediate Similarity NPC181871
0.8022 Intermediate Similarity NPC9060
0.8021 Intermediate Similarity NPC475118
0.8021 Intermediate Similarity NPC47853
0.8021 Intermediate Similarity NPC470385
0.8021 Intermediate Similarity NPC470386
0.8021 Intermediate Similarity NPC206878

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476189 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
0.8372 Intermediate Similarity NPD6115 Approved
0.8372 Intermediate Similarity NPD6114 Approved
0.8372 Intermediate Similarity NPD6118 Approved
0.8372 Intermediate Similarity NPD6697 Approved
0.8256 Intermediate Similarity NPD6116 Phase 1
0.814 Intermediate Similarity NPD6117 Approved
0.8023 Intermediate Similarity NPD3703 Phase 2
0.7907 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7723 Intermediate Similarity NPD1700 Approved
0.7674 Intermediate Similarity NPD5777 Approved
0.7674 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD3702 Approved
0.7558 Intermediate Similarity NPD4245 Approved
0.7558 Intermediate Similarity NPD4244 Approved
0.7449 Intermediate Similarity NPD8034 Phase 2
0.7449 Intermediate Similarity NPD8035 Phase 2
0.7442 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD3698 Phase 2
0.7442 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD5739 Approved
0.7429 Intermediate Similarity NPD6675 Approved
0.7429 Intermediate Similarity NPD7128 Approved
0.7429 Intermediate Similarity NPD6402 Approved
0.7383 Intermediate Similarity NPD6373 Approved
0.7383 Intermediate Similarity NPD6372 Approved
0.729 Intermediate Similarity NPD7320 Approved
0.729 Intermediate Similarity NPD6881 Approved
0.729 Intermediate Similarity NPD6899 Approved
0.729 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6081 Approved
0.7248 Intermediate Similarity NPD6650 Approved
0.7248 Intermediate Similarity NPD6649 Approved
0.7204 Intermediate Similarity NPD6928 Phase 2
0.7196 Intermediate Similarity NPD5697 Approved
0.7196 Intermediate Similarity NPD5701 Approved
0.7193 Intermediate Similarity NPD6319 Approved
0.7188 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD4789 Approved
0.7156 Intermediate Similarity NPD6883 Approved
0.7156 Intermediate Similarity NPD7102 Approved
0.7156 Intermediate Similarity NPD7290 Approved
0.7126 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD5360 Phase 3
0.7103 Intermediate Similarity NPD6008 Approved
0.7094 Intermediate Similarity NPD7492 Approved
0.7093 Intermediate Similarity NPD4224 Phase 2
0.7091 Intermediate Similarity NPD8130 Phase 1
0.7091 Intermediate Similarity NPD6847 Approved
0.7091 Intermediate Similarity NPD6617 Approved
0.7091 Intermediate Similarity NPD6869 Approved
0.7064 Intermediate Similarity NPD6012 Approved
0.7064 Intermediate Similarity NPD6014 Approved
0.7064 Intermediate Similarity NPD6013 Approved
0.7059 Intermediate Similarity NPD7736 Approved
0.7043 Intermediate Similarity NPD6059 Approved
0.7043 Intermediate Similarity NPD6054 Approved
0.7034 Intermediate Similarity NPD6616 Approved
0.703 Intermediate Similarity NPD6399 Phase 3
0.7027 Intermediate Similarity NPD6882 Approved
0.7027 Intermediate Similarity NPD8297 Approved
0.7019 Intermediate Similarity NPD7638 Approved
0.6989 Remote Similarity NPD4802 Phase 2
0.6989 Remote Similarity NPD4238 Approved
0.6977 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7078 Approved
0.6975 Remote Similarity NPD8293 Discontinued
0.6972 Remote Similarity NPD6011 Approved
0.6964 Remote Similarity NPD4632 Approved
0.6952 Remote Similarity NPD7639 Approved
0.6952 Remote Similarity NPD7640 Approved
0.6937 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4755 Approved
0.6923 Remote Similarity NPD6370 Approved
0.686 Remote Similarity NPD7319 Approved
0.6854 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6847 Remote Similarity NPD4634 Approved
0.6838 Remote Similarity NPD6015 Approved
0.6838 Remote Similarity NPD6016 Approved
0.6822 Remote Similarity NPD7632 Discontinued
0.6809 Remote Similarity NPD3671 Phase 1
0.6792 Remote Similarity NPD4696 Approved
0.6792 Remote Similarity NPD4700 Approved
0.6792 Remote Similarity NPD5285 Approved
0.6792 Remote Similarity NPD5286 Approved
0.6792 Remote Similarity NPD8418 Phase 2
0.6783 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6783 Remote Similarity NPD6009 Approved
0.678 Remote Similarity NPD5988 Approved
0.6762 Remote Similarity NPD6084 Phase 2
0.6762 Remote Similarity NPD6083 Phase 2
0.675 Remote Similarity NPD7507 Approved
0.6733 Remote Similarity NPD5328 Approved
0.6723 Remote Similarity NPD7604 Phase 2
0.6703 Remote Similarity NPD4758 Discontinued
0.6699 Remote Similarity NPD8171 Discontinued
0.6696 Remote Similarity NPD6274 Approved
0.6695 Remote Similarity NPD5983 Phase 2
0.6667 Remote Similarity NPD7100 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD8133 Approved
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD7101 Approved
0.6633 Remote Similarity NPD4788 Approved
0.6632 Remote Similarity NPD5364 Discontinued
0.6612 Remote Similarity NPD6336 Discontinued
0.6607 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5174 Approved
0.6606 Remote Similarity NPD5175 Approved
0.6604 Remote Similarity NPD7902 Approved
0.6602 Remote Similarity NPD6079 Approved
0.6593 Remote Similarity NPD4787 Phase 1
0.6583 Remote Similarity NPD8328 Phase 3
0.6581 Remote Similarity NPD6335 Approved
0.6577 Remote Similarity NPD6412 Phase 2
0.6574 Remote Similarity NPD5223 Approved
0.6555 Remote Similarity NPD6921 Approved
0.6555 Remote Similarity NPD6909 Approved
0.6555 Remote Similarity NPD6908 Approved
0.6552 Remote Similarity NPD6940 Discontinued
0.6545 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6545 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5141 Approved
0.6542 Remote Similarity NPD5696 Approved
0.6538 Remote Similarity NPD4202 Approved
0.6531 Remote Similarity NPD6435 Approved
0.6509 Remote Similarity NPD4697 Phase 3
0.6504 Remote Similarity NPD6033 Approved
0.6496 Remote Similarity NPD6317 Approved
0.6496 Remote Similarity NPD7115 Discovery
0.6486 Remote Similarity NPD4768 Approved
0.6486 Remote Similarity NPD4767 Approved
0.6476 Remote Similarity NPD7748 Approved
0.6471 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6455 Remote Similarity NPD4754 Approved
0.6442 Remote Similarity NPD7515 Phase 2
0.6441 Remote Similarity NPD6314 Approved
0.6441 Remote Similarity NPD6313 Approved
0.6436 Remote Similarity NPD5330 Approved
0.6436 Remote Similarity NPD3618 Phase 1
0.6436 Remote Similarity NPD7521 Approved
0.6436 Remote Similarity NPD7334 Approved
0.6436 Remote Similarity NPD6409 Approved
0.6436 Remote Similarity NPD6684 Approved
0.6436 Remote Similarity NPD7146 Approved
0.6435 Remote Similarity NPD6053 Discontinued
0.6417 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5695 Phase 3
0.6415 Remote Similarity NPD6356 Clinical (unspecified phase)
0.64 Remote Similarity NPD4786 Approved
0.6395 Remote Similarity NPD3198 Approved
0.6372 Remote Similarity NPD5128 Approved
0.6372 Remote Similarity NPD4730 Approved
0.6372 Remote Similarity NPD4729 Approved
0.6355 Remote Similarity NPD5221 Approved
0.6355 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6355 Remote Similarity NPD5222 Approved
0.6327 Remote Similarity NPD5368 Approved
0.6321 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6321 Remote Similarity NPD7900 Approved
0.6316 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6311 Remote Similarity NPD6903 Approved
0.6296 Remote Similarity NPD5173 Approved
0.6286 Remote Similarity NPD6411 Approved
0.6275 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6271 Remote Similarity NPD6868 Approved
0.6263 Remote Similarity NPD1780 Approved
0.6263 Remote Similarity NPD1779 Approved
0.6262 Remote Similarity NPD7991 Discontinued
0.6261 Remote Similarity NPD5251 Approved
0.6261 Remote Similarity NPD5250 Approved
0.6261 Remote Similarity NPD5247 Approved
0.6261 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6261 Remote Similarity NPD5249 Phase 3
0.6261 Remote Similarity NPD5248 Approved
0.625 Remote Similarity NPD4753 Phase 2
0.6238 Remote Similarity NPD3133 Approved
0.6238 Remote Similarity NPD3665 Phase 1
0.6238 Remote Similarity NPD3666 Approved
0.6207 Remote Similarity NPD5215 Approved
0.6207 Remote Similarity NPD5217 Approved
0.6207 Remote Similarity NPD5216 Approved
0.62 Remote Similarity NPD3667 Approved
0.6196 Remote Similarity NPD229 Approved
0.6183 Remote Similarity NPD6334 Approved
0.6183 Remote Similarity NPD6333 Approved
0.6167 Remote Similarity NPD7328 Approved
0.6167 Remote Similarity NPD7327 Approved
0.6162 Remote Similarity NPD7525 Registered
0.6154 Remote Similarity NPD5737 Approved
0.6154 Remote Similarity NPD6672 Approved
0.6148 Remote Similarity NPD8033 Approved
0.6139 Remote Similarity NPD3669 Approved
0.6139 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6132 Remote Similarity NPD5284 Approved
0.6132 Remote Similarity NPD7637 Suspended

Structure

External Identifiers

PubChem CID   45269923
ChEMBL   CHEMBL552194
ZINC  

Physicochemical Properties

Molecular Weight:  424.25
ALogP:  -1.7989
MLogP:  3.22
XLogP:  0.81
# Rotatable Bonds:  12
Polar Surface Area:  113.29
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  30

Download Data

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Structure MOL file  
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Biological Activities  
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