Natural Product: NPC474585

Natural Product ID:  NPC474585
Common Name:   Coagulin C
IUPAC Name:  
Synonyms:   Coagulin C
Molecular Formula:   C28H36O5
Standard InCHIKey:  SQIMTAKSNDBHOX-MEZCUPPISA-N
Standard InCHI:  InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1
Canonical SMILES:  CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)O[C@]23[C@]([C@@]1(O)CC2)(C)CC[C@H]1[C@H]3CC=C2[C@]1(C)C(=O)C=CC2
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
NPO13927 Withania coagulans Species Solanaceae Eukaryota fruits PMID[18952419]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 22.8 % 22304303
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 16.9 % 19013063

  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 NPC474585 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
0.9818 High Similarity NPC153440
0.973 High Similarity NPC5292
0.9643 High Similarity NPC79579
0.9636 High Similarity NPC190286
0.9554 High Similarity NPC270850
0.9554 High Similarity NPC305260
0.9474 High Similarity NPC107493
0.9386 High Similarity NPC46570
0.9286 High Similarity NPC176840
0.906 High Similarity NPC473979
0.9027 High Similarity NPC474181
0.8879 High Similarity NPC475041
0.885 High Similarity NPC236217
0.8824 High Similarity NPC8369
0.8739 High Similarity NPC469789
0.8689 High Similarity NPC231529
0.8684 High Similarity NPC191620
0.8678 High Similarity NPC287423
0.8673 High Similarity NPC37116
0.8673 High Similarity NPC473627
0.8655 High Similarity NPC170538
0.8655 High Similarity NPC269642
0.8632 High Similarity NPC475913
0.8595 High Similarity NPC293112
0.8595 High Similarity NPC473635
0.8583 High Similarity NPC11895
0.8571 High Similarity NPC67569
0.8559 High Similarity NPC475520
0.8559 High Similarity NPC474179
0.8559 High Similarity NPC475834
0.8534 High Similarity NPC326542
0.8522 High Similarity NPC126691
0.8512 High Similarity NPC81736
0.8512 High Similarity NPC8374
0.8512 High Similarity NPC172154
0.8509 High Similarity NPC197428
0.85 High Similarity NPC470265
0.85 High Similarity NPC23786
0.8487 Intermediate Similarity NPC474370
0.8475 Intermediate Similarity NPC475372
0.8468 Intermediate Similarity NPC173347
0.8462 Intermediate Similarity NPC266728
0.8462 Intermediate Similarity NPC49492
0.8455 Intermediate Similarity NPC473888
0.8455 Intermediate Similarity NPC311534
0.8455 Intermediate Similarity NPC245094
0.8448 Intermediate Similarity NPC194100
0.8448 Intermediate Similarity NPC25909
0.8435 Intermediate Similarity NPC470961
0.843 Intermediate Similarity NPC120724
0.843 Intermediate Similarity NPC204812
0.8417 Intermediate Similarity NPC310511
0.8403 Intermediate Similarity NPC312536
0.8403 Intermediate Similarity NPC264954
0.84 Intermediate Similarity NPC471855
0.839 Intermediate Similarity NPC284068
0.8387 Intermediate Similarity NPC473593
0.8378 Intermediate Similarity NPC475320
0.8376 Intermediate Similarity NPC471398
0.8376 Intermediate Similarity NPC470953
0.8374 Intermediate Similarity NPC473253
0.8374 Intermediate Similarity NPC473265
0.8374 Intermediate Similarity NPC470882
0.8362 Intermediate Similarity NPC207251
0.8362 Intermediate Similarity NPC269530
0.8361 Intermediate Similarity NPC241456
0.8361 Intermediate Similarity NPC32868
0.8348 Intermediate Similarity NPC29133
0.8348 Intermediate Similarity NPC5103
0.8348 Intermediate Similarity NPC5284
0.8347 Intermediate Similarity NPC222688
0.8347 Intermediate Similarity NPC88326
0.8347 Intermediate Similarity NPC153700
0.8346 Intermediate Similarity NPC158350
0.8333 Intermediate Similarity NPC143755
0.8333 Intermediate Similarity NPC476961
0.8333 Intermediate Similarity NPC472825
0.832 Intermediate Similarity NPC213634
0.8319 Intermediate Similarity NPC96377
0.8319 Intermediate Similarity NPC311554
0.8319 Intermediate Similarity NPC257457
0.8319 Intermediate Similarity NPC186525
0.8319 Intermediate Similarity NPC709
0.8319 Intermediate Similarity NPC473720
0.8319 Intermediate Similarity NPC50774
0.8306 Intermediate Similarity NPC473620
0.8305 Intermediate Similarity NPC148458
0.8305 Intermediate Similarity NPC138372
0.8305 Intermediate Similarity NPC106228
0.8305 Intermediate Similarity NPC64318
0.8304 Intermediate Similarity NPC474775
0.8293 Intermediate Similarity NPC159499
0.8291 Intermediate Similarity NPC469463
0.8291 Intermediate Similarity NPC469454
0.8291 Intermediate Similarity NPC250109
0.8291 Intermediate Similarity NPC469496
0.8291 Intermediate Similarity NPC471204
0.8291 Intermediate Similarity NPC962
0.8279 Intermediate Similarity NPC6193
0.8279 Intermediate Similarity NPC27363
0.8276 Intermediate Similarity NPC304180
0.8276 Intermediate Similarity NPC179798
0.8264 Intermediate Similarity NPC202051
0.8261 Intermediate Similarity NPC5475
0.8261 Intermediate Similarity NPC472216
0.8261 Intermediate Similarity NPC173905
0.8261 Intermediate Similarity NPC284828
0.8254 Intermediate Similarity NPC155529
0.825 Intermediate Similarity NPC473203
0.825 Intermediate Similarity NPC476529
0.825 Intermediate Similarity NPC61520
0.825 Intermediate Similarity NPC230513
0.825 Intermediate Similarity NPC475775
0.825 Intermediate Similarity NPC42673
0.825 Intermediate Similarity NPC472667
0.8246 Intermediate Similarity NPC144459
0.824 Intermediate Similarity NPC471407
0.824 Intermediate Similarity NPC470880
0.824 Intermediate Similarity NPC221414
0.8235 Intermediate Similarity NPC20302
0.8235 Intermediate Similarity NPC167606
0.8235 Intermediate Similarity NPC473656
0.8235 Intermediate Similarity NPC286528
0.8235 Intermediate Similarity NPC239273
0.8235 Intermediate Similarity NPC470492
0.8235 Intermediate Similarity NPC473968
0.8235 Intermediate Similarity NPC140055
0.823 Intermediate Similarity NPC255309
0.8226 Intermediate Similarity NPC42399
0.822 Intermediate Similarity NPC147912
0.822 Intermediate Similarity NPC67259
0.822 Intermediate Similarity NPC178289
0.8214 Intermediate Similarity NPC22388
0.8211 Intermediate Similarity NPC473255
0.8205 Intermediate Similarity NPC475524
0.8205 Intermediate Similarity NPC470063
0.8205 Intermediate Similarity NPC221144
0.8205 Intermediate Similarity NPC234042
0.8205 Intermediate Similarity NPC152117
0.8205 Intermediate Similarity NPC100267
0.819 Intermediate Similarity NPC41551
0.8182 Intermediate Similarity NPC109607
0.8182 Intermediate Similarity NPC107338
0.8182 Intermediate Similarity NPC109973
0.8174 Intermediate Similarity NPC189075
0.8174 Intermediate Similarity NPC65941
0.8174 Intermediate Similarity NPC275539
0.8167 Intermediate Similarity NPC329736
0.8158 Intermediate Similarity NPC323834
0.8151 Intermediate Similarity NPC476963
0.8151 Intermediate Similarity NPC196931
0.8145 Intermediate Similarity NPC469750
0.8145 Intermediate Similarity NPC250556
0.8142 Intermediate Similarity NPC140723
0.814 Intermediate Similarity NPC130447
0.814 Intermediate Similarity NPC245017
0.8136 Intermediate Similarity NPC317210
0.8136 Intermediate Similarity NPC178981
0.8136 Intermediate Similarity NPC56448
0.8136 Intermediate Similarity NPC255017
0.8125 Intermediate Similarity NPC296617
0.8125 Intermediate Similarity NPC471234
0.812 Intermediate Similarity NPC470076
0.8115 Intermediate Similarity NPC204731
0.8103 Intermediate Similarity NPC41405
0.8103 Intermediate Similarity NPC469370
0.8099 Intermediate Similarity NPC9674
0.8099 Intermediate Similarity NPC19028
0.8099 Intermediate Similarity NPC473636
0.8099 Intermediate Similarity NPC476960
0.8099 Intermediate Similarity NPC77689
0.8099 Intermediate Similarity NPC278681
0.8095 Intermediate Similarity NPC476966
0.8095 Intermediate Similarity NPC175186
0.8095 Intermediate Similarity NPC104382
0.8087 Intermediate Similarity NPC91034
0.8087 Intermediate Similarity NPC110496
0.8087 Intermediate Similarity NPC59530
0.8087 Intermediate Similarity NPC475294
0.8083 Intermediate Similarity NPC476959
0.8083 Intermediate Similarity NPC134430
0.8083 Intermediate Similarity NPC312824
0.8083 Intermediate Similarity NPC476965
0.8083 Intermediate Similarity NPC469684
0.8083 Intermediate Similarity NPC470959
0.8083 Intermediate Similarity NPC470493
0.8083 Intermediate Similarity NPC471854
0.8083 Intermediate Similarity NPC23046
0.8083 Intermediate Similarity NPC183580
0.808 Intermediate Similarity NPC240070
0.808 Intermediate Similarity NPC469757
0.808 Intermediate Similarity NPC117702
0.808 Intermediate Similarity NPC471357
0.808 Intermediate Similarity NPC179412
0.808 Intermediate Similarity NPC329784
0.808 Intermediate Similarity NPC146456
0.808 Intermediate Similarity NPC471356
0.807 Intermediate Similarity NPC228669
0.807 Intermediate Similarity NPC471293
0.807 Intermediate Similarity NPC164835

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474585 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
0.8235 Intermediate Similarity NPD7115 Discovery
0.8205 Intermediate Similarity NPD6053 Discontinued
0.8145 Intermediate Similarity NPD7507 Approved
0.8136 Intermediate Similarity NPD4632 Approved
0.8065 Intermediate Similarity NPD7492 Approved
0.8051 Intermediate Similarity NPD8297 Approved
0.8033 Intermediate Similarity NPD6319 Approved
0.8033 Intermediate Similarity NPD6054 Approved
0.8017 Intermediate Similarity NPD6881 Approved
0.8017 Intermediate Similarity NPD6899 Approved
0.8016 Intermediate Similarity NPD7736 Approved
0.8 Intermediate Similarity NPD6616 Approved
0.8 Intermediate Similarity NPD6008 Approved
0.7953 Intermediate Similarity NPD7319 Approved
0.7937 Intermediate Similarity NPD7078 Approved
0.7931 Intermediate Similarity NPD5697 Approved
0.7903 Intermediate Similarity NPD6370 Approved
0.7881 Intermediate Similarity NPD7102 Approved
0.7881 Intermediate Similarity NPD7290 Approved
0.7881 Intermediate Similarity NPD6883 Approved
0.7863 Intermediate Similarity NPD7320 Approved
0.7845 Intermediate Similarity NPD5739 Approved
0.7845 Intermediate Similarity NPD7128 Approved
0.7845 Intermediate Similarity NPD6675 Approved
0.7845 Intermediate Similarity NPD6402 Approved
0.7823 Intermediate Similarity NPD6016 Approved
0.7823 Intermediate Similarity NPD7503 Approved
0.7823 Intermediate Similarity NPD6015 Approved
0.7815 Intermediate Similarity NPD6649 Approved
0.7815 Intermediate Similarity NPD8130 Phase 1
0.7815 Intermediate Similarity NPD6869 Approved
0.7815 Intermediate Similarity NPD6847 Approved
0.7815 Intermediate Similarity NPD6650 Approved
0.7815 Intermediate Similarity NPD6617 Approved
0.7797 Intermediate Similarity NPD6013 Approved
0.7797 Intermediate Similarity NPD6012 Approved
0.7797 Intermediate Similarity NPD6014 Approved
0.7787 Intermediate Similarity NPD6009 Approved
0.776 Intermediate Similarity NPD5988 Approved
0.775 Intermediate Similarity NPD6882 Approved
0.7742 Intermediate Similarity NPD6059 Approved
0.7712 Intermediate Similarity NPD6011 Approved
0.7698 Intermediate Similarity NPD7604 Phase 2
0.768 Intermediate Similarity NPD5983 Phase 2
0.768 Intermediate Similarity NPD8033 Approved
0.7656 Intermediate Similarity NPD8293 Discontinued
0.7647 Intermediate Similarity NPD6372 Approved
0.7647 Intermediate Similarity NPD6373 Approved
0.7632 Intermediate Similarity NPD7638 Approved
0.7627 Intermediate Similarity NPD5701 Approved
0.7627 Intermediate Similarity NPD6412 Phase 2
0.7586 Intermediate Similarity NPD5211 Phase 2
0.7583 Intermediate Similarity NPD4634 Approved
0.7581 Intermediate Similarity NPD7328 Approved
0.7581 Intermediate Similarity NPD7327 Approved
0.7578 Intermediate Similarity NPD6336 Discontinued
0.7565 Intermediate Similarity NPD5285 Approved
0.7565 Intermediate Similarity NPD7640 Approved
0.7565 Intermediate Similarity NPD7639 Approved
0.7565 Intermediate Similarity NPD5286 Approved
0.7565 Intermediate Similarity NPD4696 Approved
0.7522 Intermediate Similarity NPD5695 Phase 3
0.752 Intermediate Similarity NPD7516 Approved
0.746 Intermediate Similarity NPD8294 Approved
0.746 Intermediate Similarity NPD8377 Approved
0.7458 Intermediate Similarity NPD5141 Approved
0.7436 Intermediate Similarity NPD5224 Approved
0.7436 Intermediate Similarity NPD5226 Approved
0.7436 Intermediate Similarity NPD4633 Approved
0.7436 Intermediate Similarity NPD5225 Approved
0.7417 Intermediate Similarity NPD6686 Approved
0.7402 Intermediate Similarity NPD8380 Approved
0.7402 Intermediate Similarity NPD8335 Approved
0.7402 Intermediate Similarity NPD8378 Approved
0.7402 Intermediate Similarity NPD8379 Approved
0.7402 Intermediate Similarity NPD8296 Approved
0.7391 Intermediate Similarity NPD4755 Approved
0.7391 Intermediate Similarity NPD6084 Phase 2
0.7391 Intermediate Similarity NPD6083 Phase 2
0.7381 Intermediate Similarity NPD7101 Approved
0.7381 Intermediate Similarity NPD7100 Approved
0.7377 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD5175 Approved
0.7373 Intermediate Similarity NPD5174 Approved
0.7368 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD5223 Approved
0.7333 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD6335 Approved
0.7295 Intermediate Similarity NPD6371 Approved
0.7293 Intermediate Similarity NPD7260 Phase 2
0.728 Intermediate Similarity NPD6274 Approved
0.7266 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD4700 Approved
0.7257 Intermediate Similarity NPD5281 Approved
0.7257 Intermediate Similarity NPD6079 Approved
0.7257 Intermediate Similarity NPD5284 Approved
0.7222 Intermediate Similarity NPD6317 Approved
0.7197 Intermediate Similarity NPD6033 Approved
0.7193 Intermediate Similarity NPD6399 Phase 3
0.7179 Intermediate Similarity NPD5696 Approved
0.7179 Intermediate Similarity NPD4225 Approved
0.7168 Intermediate Similarity NPD5207 Approved
0.7165 Intermediate Similarity NPD6313 Approved
0.7165 Intermediate Similarity NPD6314 Approved
0.7154 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6903 Approved
0.7143 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD8513 Phase 3
0.7131 Intermediate Similarity NPD4729 Approved
0.7131 Intermediate Similarity NPD4730 Approved
0.7131 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD7146 Approved
0.7117 Intermediate Similarity NPD6684 Approved
0.7117 Intermediate Similarity NPD7334 Approved
0.7117 Intermediate Similarity NPD7521 Approved
0.7117 Intermediate Similarity NPD6409 Approved
0.7117 Intermediate Similarity NPD5330 Approved
0.7111 Intermediate Similarity NPD6845 Suspended
0.7105 Intermediate Similarity NPD5693 Phase 1
0.708 Intermediate Similarity NPD5328 Approved
0.7043 Intermediate Similarity NPD4202 Approved
0.7027 Intermediate Similarity NPD1694 Approved
0.7016 Intermediate Similarity NPD5249 Phase 3
0.7016 Intermediate Similarity NPD5250 Approved
0.7016 Intermediate Similarity NPD5251 Approved
0.7016 Intermediate Similarity NPD5247 Approved
0.7016 Intermediate Similarity NPD5248 Approved
0.7009 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD5221 Approved
0.7009 Intermediate Similarity NPD5222 Approved
0.7 Intermediate Similarity NPD6908 Approved
0.7 Intermediate Similarity NPD8515 Approved
0.7 Intermediate Similarity NPD8516 Approved
0.7 Intermediate Similarity NPD6909 Approved
0.7 Intermediate Similarity NPD8517 Approved
0.7 Intermediate Similarity NPD7632 Discontinued
0.6992 Remote Similarity NPD5128 Approved
0.6984 Remote Similarity NPD8133 Approved
0.6983 Remote Similarity NPD7748 Approved
0.6983 Remote Similarity NPD6001 Approved
0.6967 Remote Similarity NPD4768 Approved
0.6967 Remote Similarity NPD4767 Approved
0.6964 Remote Similarity NPD5690 Phase 2
0.696 Remote Similarity NPD5216 Approved
0.696 Remote Similarity NPD5217 Approved
0.696 Remote Similarity NPD5215 Approved
0.6957 Remote Similarity NPD6050 Approved
0.6957 Remote Similarity NPD5694 Approved
0.6949 Remote Similarity NPD5173 Approved
0.6949 Remote Similarity NPD7902 Approved
0.6942 Remote Similarity NPD4754 Approved
0.693 Remote Similarity NPD4753 Phase 2
0.693 Remote Similarity NPD6673 Approved
0.693 Remote Similarity NPD6080 Approved
0.693 Remote Similarity NPD6904 Approved
0.6923 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5210 Approved
0.6923 Remote Similarity NPD4629 Approved
0.6917 Remote Similarity NPD5344 Discontinued
0.6911 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6903 Remote Similarity NPD3573 Approved
0.6897 Remote Similarity NPD5779 Approved
0.6897 Remote Similarity NPD5778 Approved
0.6894 Remote Similarity NPD8328 Phase 3
0.6894 Remote Similarity NPD6067 Discontinued
0.688 Remote Similarity NPD5135 Approved
0.688 Remote Similarity NPD5169 Approved
0.688 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6868 Approved
0.687 Remote Similarity NPD5785 Approved
0.687 Remote Similarity NPD46 Approved
0.687 Remote Similarity NPD5692 Phase 3
0.687 Remote Similarity NPD6698 Approved
0.6842 Remote Similarity NPD5737 Approved
0.6842 Remote Similarity NPD6672 Approved
0.6838 Remote Similarity NPD5956 Approved
0.6825 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6825 Remote Similarity NPD5127 Approved
0.681 Remote Similarity NPD6411 Approved
0.681 Remote Similarity NPD7515 Phase 2
0.68 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6786 Remote Similarity NPD3666 Approved
0.6786 Remote Similarity NPD3133 Approved
0.6786 Remote Similarity NPD3665 Phase 1
0.6783 Remote Similarity NPD6051 Approved
0.6757 Remote Similarity NPD4221 Approved
0.6757 Remote Similarity NPD4223 Phase 3
0.6757 Remote Similarity NPD6435 Approved
0.6754 Remote Similarity NPD4251 Approved
0.6754 Remote Similarity NPD4250 Approved
0.6735 Remote Similarity NPD7236 Approved
0.6726 Remote Similarity NPD5329 Approved
0.6723 Remote Similarity NPD4697 Phase 3
0.6696 Remote Similarity NPD5208 Approved
0.6695 Remote Similarity NPD7900 Approved
0.6695 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6694 Remote Similarity NPD6648 Approved
0.6667 Remote Similarity NPD5280 Approved
0.6667 Remote Similarity NPD3574 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44562952
ChEMBL   CHEMBL475326
ZINC  

Physicochemical Properties

Molecular Weight:  452.26
ALogP:  2.0382
MLogP:  3.99
XLogP:  3.466
# Rotatable Bonds:  7
Polar Surface Area:  72.83
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  33

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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