Natural Product: NPC477236

Natural Product ID:  NPC477236
Common Name:   Holothurin A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C54H86O27S.Na
Standard InCHIKey:  KXDQPKMJSMCBEY-AEATXNOCSA-M
Standard InCHI:  InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31?,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54+;/m1./s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=C[C@H](O)[C@@]34[C@@]2(C)CC[C@]4(O)[C@](OC3=O)(C)C2CCC(O2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC)O)O.[Na+]
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
NPO16258 Holothuria fuscocinerea Species Holothuriidae Eukaryota collected at a depth of 2-30 m by a fishery bottom trawler from offshore waters of Leizhou Bay (Zhanjiang, Guangdong Province) in the South China Sea 2004-NOV PMID[17067169]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 50 ug/ml 17587569
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 25 ug/ml 17587569
NPT1155 Organism Sporothrix schenckii Sporothrix schenckii MIC = 25 ug/ml 17587569
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae MIC = 25 ug/ml 17587569
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC = 50 ug/ml 17587569
NPT116 Cell Line HL-60 Homo sapiens IC50 = 4420 nM 17067169
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 760 nM 17067169

  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 NPC477236 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
0.9839 High Similarity NPC477234
0.9516 High Similarity NPC477235
0.9231 High Similarity NPC477232
0.9231 High Similarity NPC477233
0.907 High Similarity NPC478069
0.8889 High Similarity NPC476674
0.8819 High Similarity NPC476673
0.8661 High Similarity NPC160084
0.8661 High Similarity NPC256983
0.8651 High Similarity NPC475182
0.8651 High Similarity NPC182900
0.8651 High Similarity NPC476672
0.8651 High Similarity NPC249553
0.8647 High Similarity NPC329675
0.8605 High Similarity NPC2757
0.8594 High Similarity NPC248202
0.8594 High Similarity NPC473505
0.8594 High Similarity NPC473474
0.8583 High Similarity NPC169816
0.8583 High Similarity NPC94072
0.8583 High Similarity NPC305771
0.8583 High Similarity NPC156789
0.8583 High Similarity NPC15918
0.8571 High Similarity NPC194716
0.8527 High Similarity NPC174367
0.8527 High Similarity NPC47113
0.8527 High Similarity NPC104427
0.8516 High Similarity NPC257207
0.8516 High Similarity NPC295133
0.8507 High Similarity NPC59288
0.8496 Intermediate Similarity NPC329636
0.8492 Intermediate Similarity NPC161738
0.8492 Intermediate Similarity NPC207738
0.8485 Intermediate Similarity NPC473519
0.8485 Intermediate Similarity NPC473805
0.8462 Intermediate Similarity NPC292290
0.8462 Intermediate Similarity NPC329784
0.8462 Intermediate Similarity NPC240070
0.845 Intermediate Similarity NPC130229
0.8438 Intermediate Similarity NPC28532
0.8438 Intermediate Similarity NPC43842
0.8425 Intermediate Similarity NPC129393
0.8425 Intermediate Similarity NPC142151
0.8425 Intermediate Similarity NPC473645
0.8425 Intermediate Similarity NPC153673
0.8425 Intermediate Similarity NPC144644
0.8425 Intermediate Similarity NPC37860
0.8425 Intermediate Similarity NPC110385
0.8425 Intermediate Similarity NPC267694
0.8425 Intermediate Similarity NPC475187
0.8421 Intermediate Similarity NPC247190
0.8421 Intermediate Similarity NPC476221
0.8421 Intermediate Similarity NPC475487
0.8421 Intermediate Similarity NPC32793
0.8421 Intermediate Similarity NPC116075
0.8421 Intermediate Similarity NPC146857
0.8421 Intermediate Similarity NPC477709
0.8421 Intermediate Similarity NPC102015
0.8421 Intermediate Similarity NPC469749
0.8413 Intermediate Similarity NPC232237
0.8413 Intermediate Similarity NPC105800
0.8409 Intermediate Similarity NPC173347
0.84 Intermediate Similarity NPC146652
0.8397 Intermediate Similarity NPC470475
0.8397 Intermediate Similarity NPC470476
0.8397 Intermediate Similarity NPC473888
0.8397 Intermediate Similarity NPC311534
0.8385 Intermediate Similarity NPC273962
0.8385 Intermediate Similarity NPC470218
0.8382 Intermediate Similarity NPC290746
0.8382 Intermediate Similarity NPC79250
0.8372 Intermediate Similarity NPC281148
0.8372 Intermediate Similarity NPC235405
0.8372 Intermediate Similarity NPC30735
0.8372 Intermediate Similarity NPC106589
0.8372 Intermediate Similarity NPC202261
0.8359 Intermediate Similarity NPC293031
0.8359 Intermediate Similarity NPC68767
0.8359 Intermediate Similarity NPC477463
0.8359 Intermediate Similarity NPC275225
0.8359 Intermediate Similarity NPC476675
0.8359 Intermediate Similarity NPC51099
0.8346 Intermediate Similarity NPC233223
0.8346 Intermediate Similarity NPC477071
0.8346 Intermediate Similarity NPC475444
0.8346 Intermediate Similarity NPC196874
0.8346 Intermediate Similarity NPC473679
0.8346 Intermediate Similarity NPC322904
0.8346 Intermediate Similarity NPC319719
0.8346 Intermediate Similarity NPC183816
0.8346 Intermediate Similarity NPC475177
0.8346 Intermediate Similarity NPC51564
0.8346 Intermediate Similarity NPC135849
0.8346 Intermediate Similarity NPC25663
0.8346 Intermediate Similarity NPC324933
0.8333 Intermediate Similarity NPC475119
0.8333 Intermediate Similarity NPC125077
0.8333 Intermediate Similarity NPC329986
0.8333 Intermediate Similarity NPC188234
0.8333 Intermediate Similarity NPC140092
0.8333 Intermediate Similarity NPC276838
0.8333 Intermediate Similarity NPC232785
0.8333 Intermediate Similarity NPC473824
0.8321 Intermediate Similarity NPC117702
0.8321 Intermediate Similarity NPC146456
0.8321 Intermediate Similarity NPC469757
0.8321 Intermediate Similarity NPC471357
0.8308 Intermediate Similarity NPC470477
0.8295 Intermediate Similarity NPC80986
0.8295 Intermediate Similarity NPC4749
0.8295 Intermediate Similarity NPC21691
0.8295 Intermediate Similarity NPC10607
0.8295 Intermediate Similarity NPC187290
0.8295 Intermediate Similarity NPC40775
0.8295 Intermediate Similarity NPC475591
0.8295 Intermediate Similarity NPC236870
0.8295 Intermediate Similarity NPC249848
0.8295 Intermediate Similarity NPC107966
0.8295 Intermediate Similarity NPC235438
0.8295 Intermediate Similarity NPC131824
0.8281 Intermediate Similarity NPC108072
0.8281 Intermediate Similarity NPC50689
0.8281 Intermediate Similarity NPC476670
0.8281 Intermediate Similarity NPC268184
0.8281 Intermediate Similarity NPC476991
0.8271 Intermediate Similarity NPC253456
0.8271 Intermediate Similarity NPC311178
0.8271 Intermediate Similarity NPC300655
0.8271 Intermediate Similarity NPC222951
0.8271 Intermediate Similarity NPC16569
0.8271 Intermediate Similarity NPC159338
0.8271 Intermediate Similarity NPC43589
0.8268 Intermediate Similarity NPC475632
0.8268 Intermediate Similarity NPC476692
0.8268 Intermediate Similarity NPC476691
0.8268 Intermediate Similarity NPC10366
0.8268 Intermediate Similarity NPC475899
0.8268 Intermediate Similarity NPC86020
0.8254 Intermediate Similarity NPC75287
0.8254 Intermediate Similarity NPC469823
0.8254 Intermediate Similarity NPC51465
0.8254 Intermediate Similarity NPC305267
0.8254 Intermediate Similarity NPC288205
0.8254 Intermediate Similarity NPC26626
0.8254 Intermediate Similarity NPC37134
0.8254 Intermediate Similarity NPC476992
0.8254 Intermediate Similarity NPC63609
0.8254 Intermediate Similarity NPC477031
0.8254 Intermediate Similarity NPC291903
0.8254 Intermediate Similarity NPC279638
0.8254 Intermediate Similarity NPC469820
0.8244 Intermediate Similarity NPC181066
0.8244 Intermediate Similarity NPC469947
0.824 Intermediate Similarity NPC476671
0.824 Intermediate Similarity NPC102619
0.8231 Intermediate Similarity NPC200049
0.8231 Intermediate Similarity NPC27363
0.8231 Intermediate Similarity NPC302543
0.8231 Intermediate Similarity NPC228701
0.8231 Intermediate Similarity NPC41129
0.8231 Intermediate Similarity NPC257211
0.8231 Intermediate Similarity NPC283417
0.8231 Intermediate Similarity NPC258617
0.8217 Intermediate Similarity NPC476545
0.8217 Intermediate Similarity NPC470478
0.8217 Intermediate Similarity NPC11242
0.8217 Intermediate Similarity NPC297263
0.8217 Intermediate Similarity NPC31838
0.8217 Intermediate Similarity NPC222580
0.8217 Intermediate Similarity NPC223301
0.8217 Intermediate Similarity NPC104372
0.8217 Intermediate Similarity NPC114484
0.8217 Intermediate Similarity NPC302887
0.8217 Intermediate Similarity NPC187618
0.8217 Intermediate Similarity NPC171544
0.8217 Intermediate Similarity NPC476544
0.8217 Intermediate Similarity NPC64715
0.8217 Intermediate Similarity NPC22956
0.8217 Intermediate Similarity NPC86222
0.8217 Intermediate Similarity NPC159309
0.8217 Intermediate Similarity NPC476543
0.8217 Intermediate Similarity NPC62725
0.8217 Intermediate Similarity NPC301449
0.8209 Intermediate Similarity NPC42670
0.8209 Intermediate Similarity NPC19124
0.8209 Intermediate Similarity NPC93416
0.8203 Intermediate Similarity NPC473633
0.8203 Intermediate Similarity NPC229962
0.8203 Intermediate Similarity NPC477464
0.8203 Intermediate Similarity NPC122971
0.8203 Intermediate Similarity NPC195560
0.8203 Intermediate Similarity NPC476085
0.8203 Intermediate Similarity NPC471577
0.8195 Intermediate Similarity NPC471359
0.8195 Intermediate Similarity NPC219085
0.8195 Intermediate Similarity NPC9499
0.8195 Intermediate Similarity NPC17896
0.8195 Intermediate Similarity NPC251866
0.8195 Intermediate Similarity NPC471352
0.8195 Intermediate Similarity NPC6108

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477236 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
0.8195 Intermediate Similarity NPD7319 Approved
0.8106 Intermediate Similarity NPD7507 Approved
0.8077 Intermediate Similarity NPD8515 Approved
0.8077 Intermediate Similarity NPD8516 Approved
0.8077 Intermediate Similarity NPD8517 Approved
0.8 Intermediate Similarity NPD8294 Approved
0.8 Intermediate Similarity NPD8377 Approved
0.7985 Intermediate Similarity NPD7736 Approved
0.7955 Intermediate Similarity NPD8328 Phase 3
0.7953 Intermediate Similarity NPD8133 Approved
0.7939 Intermediate Similarity NPD8378 Approved
0.7939 Intermediate Similarity NPD8296 Approved
0.7939 Intermediate Similarity NPD8335 Approved
0.7939 Intermediate Similarity NPD8513 Phase 3
0.7939 Intermediate Similarity NPD8380 Approved
0.7939 Intermediate Similarity NPD8379 Approved
0.791 Intermediate Similarity NPD8293 Discontinued
0.7803 Intermediate Similarity NPD8033 Approved
0.7769 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD6370 Approved
0.7647 Intermediate Similarity NPD7078 Approved
0.763 Intermediate Similarity NPD7492 Approved
0.7594 Intermediate Similarity NPD6059 Approved
0.7594 Intermediate Similarity NPD6054 Approved
0.7576 Intermediate Similarity NPD7328 Approved
0.7576 Intermediate Similarity NPD7327 Approved
0.7574 Intermediate Similarity NPD6616 Approved
0.7519 Intermediate Similarity NPD7516 Approved
0.75 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD6412 Phase 2
0.746 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD6016 Approved
0.7407 Intermediate Similarity NPD6015 Approved
0.7407 Intermediate Similarity NPD7503 Approved
0.7353 Intermediate Similarity NPD5988 Approved
0.7333 Intermediate Similarity NPD6319 Approved
0.7197 Intermediate Similarity NPD8297 Approved
0.7197 Intermediate Similarity NPD6882 Approved
0.7154 Intermediate Similarity NPD6686 Approved
0.7121 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD6009 Approved
0.7111 Intermediate Similarity NPD7115 Discovery
0.7099 Intermediate Similarity NPD6373 Approved
0.7099 Intermediate Similarity NPD6372 Approved
0.7092 Intermediate Similarity NPD6033 Approved
0.7023 Intermediate Similarity NPD7320 Approved
0.7021 Intermediate Similarity NPD8074 Phase 3
0.7015 Intermediate Similarity NPD4632 Approved
0.7 Intermediate Similarity NPD6008 Approved
0.7 Intermediate Similarity NPD6675 Approved
0.7 Intermediate Similarity NPD5739 Approved
0.7 Intermediate Similarity NPD7128 Approved
0.7 Intermediate Similarity NPD6402 Approved
0.6992 Remote Similarity NPD6649 Approved
0.6992 Remote Similarity NPD6650 Approved
0.6929 Remote Similarity NPD6067 Discontinued
0.6894 Remote Similarity NPD6881 Approved
0.6894 Remote Similarity NPD6899 Approved
0.6866 Remote Similarity NPD8130 Phase 1
0.6818 Remote Similarity NPD5701 Approved
0.6818 Remote Similarity NPD5697 Approved
0.68 Remote Similarity NPD8171 Discontinued
0.6791 Remote Similarity NPD4634 Approved
0.6791 Remote Similarity NPD7102 Approved
0.6791 Remote Similarity NPD6883 Approved
0.6791 Remote Similarity NPD7290 Approved
0.6767 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6744 Remote Similarity NPD7640 Approved
0.6744 Remote Similarity NPD7639 Approved
0.6741 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6741 Remote Similarity NPD6847 Approved
0.6741 Remote Similarity NPD6617 Approved
0.6741 Remote Similarity NPD6869 Approved
0.6735 Remote Similarity NPD8450 Suspended
0.6716 Remote Similarity NPD6012 Approved
0.6716 Remote Similarity NPD6014 Approved
0.6716 Remote Similarity NPD6013 Approved
0.669 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD7638 Approved
0.6667 Remote Similarity NPD5983 Phase 2
0.6667 Remote Similarity NPD8449 Approved
0.6645 Remote Similarity NPD7625 Phase 1
0.6642 Remote Similarity NPD6011 Approved
0.6641 Remote Similarity NPD5211 Phase 2
0.6597 Remote Similarity NPD6336 Discontinued
0.6589 Remote Similarity NPD4755 Approved
0.6569 Remote Similarity NPD6053 Discontinued
0.6549 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6541 Remote Similarity NPD5141 Approved
0.6538 Remote Similarity NPD4225 Approved
0.6535 Remote Similarity NPD6399 Phase 3
0.6489 Remote Similarity NPD4696 Approved
0.6489 Remote Similarity NPD4700 Approved
0.6489 Remote Similarity NPD5285 Approved
0.6489 Remote Similarity NPD5286 Approved
0.6471 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6462 Remote Similarity NPD6083 Phase 2
0.6462 Remote Similarity NPD7902 Approved
0.6462 Remote Similarity NPD6084 Phase 2
0.6457 Remote Similarity NPD8035 Phase 2
0.6457 Remote Similarity NPD8034 Phase 2
0.6444 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6434 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6433 Remote Similarity NPD7799 Discontinued
0.6429 Remote Similarity NPD6274 Approved
0.6423 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6419 Remote Similarity NPD5956 Approved
0.6408 Remote Similarity NPD7101 Approved
0.6408 Remote Similarity NPD7100 Approved
0.6395 Remote Similarity NPD8337 Approved
0.6395 Remote Similarity NPD8336 Approved
0.6391 Remote Similarity NPD5225 Approved
0.6391 Remote Similarity NPD5226 Approved
0.6391 Remote Similarity NPD5224 Approved
0.6391 Remote Similarity NPD4633 Approved
0.6383 Remote Similarity NPD6317 Approved
0.637 Remote Similarity NPD4768 Approved
0.637 Remote Similarity NPD4767 Approved
0.6357 Remote Similarity NPD7748 Approved
0.6343 Remote Similarity NPD5175 Approved
0.6343 Remote Similarity NPD5174 Approved
0.6343 Remote Similarity NPD4754 Approved
0.6338 Remote Similarity NPD6335 Approved
0.6328 Remote Similarity NPD7983 Approved
0.6319 Remote Similarity NPD6909 Approved
0.6319 Remote Similarity NPD6908 Approved
0.6319 Remote Similarity NPD6921 Approved
0.6316 Remote Similarity NPD5223 Approved
0.6316 Remote Similarity NPD1700 Approved
0.6304 Remote Similarity NPD6371 Approved
0.6301 Remote Similarity NPD8340 Approved
0.6301 Remote Similarity NPD8341 Approved
0.6301 Remote Similarity NPD8299 Approved
0.6301 Remote Similarity NPD8342 Approved
0.6299 Remote Similarity NPD5328 Approved
0.6296 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6288 Remote Similarity NPD5696 Approved
0.6279 Remote Similarity NPD5778 Approved
0.6279 Remote Similarity NPD5779 Approved
0.6279 Remote Similarity NPD4202 Approved
0.6277 Remote Similarity NPD4729 Approved
0.6277 Remote Similarity NPD4730 Approved
0.6269 Remote Similarity NPD7632 Discontinued
0.6231 Remote Similarity NPD7900 Approved
0.6231 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6225 Remote Similarity NPD8338 Approved
0.6224 Remote Similarity NPD6313 Approved
0.6224 Remote Similarity NPD6314 Approved
0.6216 Remote Similarity NPD8448 Approved
0.6204 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6202 Remote Similarity NPD7515 Phase 2
0.6202 Remote Similarity NPD7637 Suspended
0.6202 Remote Similarity NPD6411 Approved
0.6202 Remote Similarity NPD6079 Approved
0.62 Remote Similarity NPD8390 Approved
0.62 Remote Similarity NPD8392 Approved
0.62 Remote Similarity NPD8391 Approved
0.6187 Remote Similarity NPD5249 Phase 3
0.6187 Remote Similarity NPD5248 Approved
0.6187 Remote Similarity NPD5247 Approved
0.6187 Remote Similarity NPD5250 Approved
0.6187 Remote Similarity NPD5251 Approved
0.6183 Remote Similarity NPD5695 Phase 3
0.6159 Remote Similarity NPD5128 Approved
0.6149 Remote Similarity NPD8451 Approved
0.6136 Remote Similarity NPD4697 Phase 3
0.6111 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6107 Remote Similarity NPD6001 Approved
0.6094 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6094 Remote Similarity NPD6903 Approved
0.6071 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6071 Remote Similarity NPD5135 Approved
0.6063 Remote Similarity NPD7146 Approved
0.6063 Remote Similarity NPD6684 Approved
0.6063 Remote Similarity NPD5330 Approved
0.6063 Remote Similarity NPD7521 Approved
0.6063 Remote Similarity NPD6409 Approved
0.6063 Remote Similarity NPD3618 Phase 1
0.6063 Remote Similarity NPD7334 Approved
0.6047 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4753 Phase 2
0.6047 Remote Similarity NPD6101 Approved
0.6045 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6042 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6032 Remote Similarity NPD4786 Approved
0.6028 Remote Similarity NPD5215 Approved
0.6028 Remote Similarity NPD5216 Approved
0.6028 Remote Similarity NPD5217 Approved
0.6026 Remote Similarity NPD6333 Approved
0.6026 Remote Similarity NPD6334 Approved
0.6015 Remote Similarity NPD5222 Approved
0.6015 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6015 Remote Similarity NPD5221 Approved
0.6015 Remote Similarity NPD7839 Suspended
0.5986 Remote Similarity NPD8269 Approved
0.5986 Remote Similarity NPD8268 Approved
0.5986 Remote Similarity NPD8267 Approved
0.5986 Remote Similarity NPD8266 Approved
0.5972 Remote Similarity NPD6868 Approved

Structure

External Identifiers

PubChem CID   44559168
ChEMBL   CHEMBL505344
ZINC  

Physicochemical Properties

Molecular Weight:  1197.50
ALogP:  -5.9381
MLogP:  4.32
XLogP:  -2.738
# Rotatable Bonds:  35
Polar Surface Area:  415.94
# H-Bond Aceptor:  27
# H-Bond Donor:  11
# Rings:  10
# Heavy Atoms:  82

Download Data

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Structure MOL file  
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Biological Activities  
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