Natural Product: NPC470493

Natural Product ID:  NPC470493
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H36O5
Standard InCHIKey:  OANZFDMTPSVEAT-RUPDQVMHSA-N
Standard InCHI:  InChI=1S/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h7-9,16-18,20-21,23-24,30H,6,10-13H2,1-5H3/t16-,17-,18+,20-,21+,23-,24+,26+,27-,28+/m0/s1
Canonical SMILES:  CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC=C2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)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
NPO20281 Withania aristata Species Solanaceae Eukaryota PMID[22705001]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops Ratio IC50 = 1.7 18341287
NPT83 Cell Line MCF7 Homo sapiens IC50 = 300 nM PubChem BioAssay data set
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 1200 nM DrugMatrix in vitro pharmacology data
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1300 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 2600 nM 23066712
NPT165 Cell Line HeLa Homo sapiens IC50 = 3500 nM 18771242
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 6200 nM 3279208
NPT165 Cell Line HeLa Homo sapiens IC50 = 2900 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 2100 nM 27176944
NPT165 Cell Line HeLa Homo sapiens Activity = 27 % 17620379

  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 NPC470493 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
1.0 High Similarity NPC183580
1.0 High Similarity NPC312824
0.9815 High Similarity NPC167606
0.9815 High Similarity NPC286528
0.9815 High Similarity NPC140055
0.9815 High Similarity NPC20302
0.9725 High Similarity NPC50774
0.9725 High Similarity NPC709
0.9636 High Similarity NPC264954
0.9633 High Similarity NPC470492
0.955 High Similarity NPC474370
0.9545 High Similarity NPC186525
0.9537 High Similarity NPC122056
0.9464 High Similarity NPC67569
0.945 High Similarity NPC67259
0.945 High Similarity NPC147912
0.9381 High Similarity NPC153700
0.9381 High Similarity NPC88326
0.9381 High Similarity NPC23786
0.9381 High Similarity NPC470265
0.9298 High Similarity NPC469789
0.9286 High Similarity NPC473274
0.9259 High Similarity NPC29133
0.9217 High Similarity NPC8374
0.9217 High Similarity NPC8369
0.9217 High Similarity NPC470494
0.9217 High Similarity NPC3381
0.9189 High Similarity NPC270929
0.9189 High Similarity NPC64318
0.9174 High Similarity NPC470961
0.9138 High Similarity NPC293112
0.913 High Similarity NPC11895
0.9123 High Similarity NPC470878
0.9123 High Similarity NPC473256
0.9107 High Similarity NPC243065
0.9052 High Similarity NPC81736
0.9052 High Similarity NPC172154
0.9043 High Similarity NPC170538
0.9027 High Similarity NPC329736
0.9 High Similarity NPC474315
0.8947 High Similarity NPC61520
0.8929 High Similarity NPC284915
0.8919 High Similarity NPC191620
0.8908 High Similarity NPC473593
0.8814 High Similarity NPC473635
0.8807 High Similarity NPC91034
0.8783 High Similarity NPC473270
0.8772 High Similarity NPC470959
0.8772 High Similarity NPC476965
0.876 High Similarity NPC231240
0.875 High Similarity NPC69291
0.8739 High Similarity NPC37116
0.8689 High Similarity NPC316915
0.8649 High Similarity NPC475065
0.8636 High Similarity NPC329048
0.8636 High Similarity NPC330011
0.8632 High Similarity NPC46570
0.8621 High Similarity NPC475520
0.8621 High Similarity NPC476960
0.8584 High Similarity NPC236217
0.8583 High Similarity NPC156797
0.8559 High Similarity NPC220155
0.8559 High Similarity NPC269642
0.8559 High Similarity NPC475418
0.8559 High Similarity NPC318363
0.8559 High Similarity NPC107493
0.8559 High Similarity NPC473482
0.8547 High Similarity NPC476961
0.8547 High Similarity NPC268530
0.8547 High Similarity NPC154491
0.8522 High Similarity NPC176840
0.8496 Intermediate Similarity NPC470960
0.8487 Intermediate Similarity NPC204812
0.8487 Intermediate Similarity NPC120724
0.8482 Intermediate Similarity NPC41405
0.8475 Intermediate Similarity NPC159456
0.8475 Intermediate Similarity NPC4021
0.8468 Intermediate Similarity NPC473284
0.8462 Intermediate Similarity NPC475041
0.8462 Intermediate Similarity NPC42673
0.8448 Intermediate Similarity NPC469684
0.8448 Intermediate Similarity NPC284068
0.8443 Intermediate Similarity NPC476966
0.843 Intermediate Similarity NPC287423
0.843 Intermediate Similarity NPC473253
0.8426 Intermediate Similarity NPC474012
0.8426 Intermediate Similarity NPC476299
0.8421 Intermediate Similarity NPC476163
0.8421 Intermediate Similarity NPC470063
0.8421 Intermediate Similarity NPC269530
0.8417 Intermediate Similarity NPC32868
0.8417 Intermediate Similarity NPC241456
0.8407 Intermediate Similarity NPC473627
0.839 Intermediate Similarity NPC251226
0.839 Intermediate Similarity NPC476962
0.8376 Intermediate Similarity NPC257457
0.8376 Intermediate Similarity NPC311554
0.8376 Intermediate Similarity NPC473720
0.8374 Intermediate Similarity NPC196921
0.8374 Intermediate Similarity NPC220757
0.8364 Intermediate Similarity NPC475050
0.8364 Intermediate Similarity NPC264048
0.8362 Intermediate Similarity NPC470075
0.8361 Intermediate Similarity NPC473620
0.8349 Intermediate Similarity NPC476897
0.8348 Intermediate Similarity NPC25909
0.8333 Intermediate Similarity NPC278386
0.8333 Intermediate Similarity NPC316598
0.8333 Intermediate Similarity NPC159763
0.8333 Intermediate Similarity NPC474229
0.8333 Intermediate Similarity NPC124512
0.8333 Intermediate Similarity NPC478056
0.8333 Intermediate Similarity NPC317107
0.8319 Intermediate Similarity NPC472216
0.8319 Intermediate Similarity NPC87335
0.8319 Intermediate Similarity NPC5475
0.8319 Intermediate Similarity NPC173905
0.8319 Intermediate Similarity NPC284828
0.8305 Intermediate Similarity NPC230513
0.8304 Intermediate Similarity NPC67321
0.8304 Intermediate Similarity NPC471783
0.8304 Intermediate Similarity NPC301666
0.8304 Intermediate Similarity NPC187435
0.8304 Intermediate Similarity NPC9457
0.8293 Intermediate Similarity NPC231529
0.8293 Intermediate Similarity NPC470880
0.8293 Intermediate Similarity NPC35109
0.8291 Intermediate Similarity NPC55296
0.8291 Intermediate Similarity NPC471854
0.8279 Intermediate Similarity NPC287903
0.8276 Intermediate Similarity NPC474181
0.8273 Intermediate Similarity NPC469316
0.8261 Intermediate Similarity NPC317687
0.8246 Intermediate Similarity NPC5284
0.8246 Intermediate Similarity NPC239097
0.8241 Intermediate Similarity NPC73911
0.8241 Intermediate Similarity NPC253826
0.824 Intermediate Similarity NPC469673
0.8235 Intermediate Similarity NPC79579
0.823 Intermediate Similarity NPC472825
0.823 Intermediate Similarity NPC306265
0.822 Intermediate Similarity NPC153440
0.822 Intermediate Similarity NPC284707
0.8214 Intermediate Similarity NPC266570
0.8205 Intermediate Similarity NPC190286
0.8198 Intermediate Similarity NPC478057
0.8198 Intermediate Similarity NPC324001
0.8198 Intermediate Similarity NPC72151
0.8198 Intermediate Similarity NPC329345
0.8198 Intermediate Similarity NPC473283
0.8198 Intermediate Similarity NPC112009
0.8198 Intermediate Similarity NPC476889
0.8198 Intermediate Similarity NPC297617
0.8198 Intermediate Similarity NPC476237
0.8198 Intermediate Similarity NPC239716
0.8198 Intermediate Similarity NPC95899
0.8198 Intermediate Similarity NPC475526
0.8197 Intermediate Similarity NPC203702
0.8197 Intermediate Similarity NPC120994
0.819 Intermediate Similarity NPC255017
0.8182 Intermediate Similarity NPC303559
0.8182 Intermediate Similarity NPC282524
0.8182 Intermediate Similarity NPC473979
0.8175 Intermediate Similarity NPC476823
0.8174 Intermediate Similarity NPC324683
0.8174 Intermediate Similarity NPC470076
0.8165 Intermediate Similarity NPC98868
0.816 Intermediate Similarity NPC34963
0.8158 Intermediate Similarity NPC475941
0.8158 Intermediate Similarity NPC474901
0.8151 Intermediate Similarity NPC77689
0.8151 Intermediate Similarity NPC5292
0.8151 Intermediate Similarity NPC470495
0.8151 Intermediate Similarity NPC473636
0.8151 Intermediate Similarity NPC473203
0.8148 Intermediate Similarity NPC242848
0.8148 Intermediate Similarity NPC117133
0.8142 Intermediate Similarity NPC131665
0.8142 Intermediate Similarity NPC475176
0.8142 Intermediate Similarity NPC255387
0.8142 Intermediate Similarity NPC473165
0.8142 Intermediate Similarity NPC475294
0.8136 Intermediate Similarity NPC98249
0.8136 Intermediate Similarity NPC58662
0.8136 Intermediate Similarity NPC134430
0.8136 Intermediate Similarity NPC53396
0.8136 Intermediate Similarity NPC473656
0.8136 Intermediate Similarity NPC239273
0.813 Intermediate Similarity NPC42399
0.813 Intermediate Similarity NPC473265
0.813 Intermediate Similarity NPC470882
0.813 Intermediate Similarity NPC298841
0.8125 Intermediate Similarity NPC189616
0.8125 Intermediate Similarity NPC472868
0.8125 Intermediate Similarity NPC296950
0.8125 Intermediate Similarity NPC473175
0.8125 Intermediate Similarity NPC146731
0.812 Intermediate Similarity NPC238667
0.812 Intermediate Similarity NPC470953
0.8115 Intermediate Similarity NPC469790

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470493 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
0.9815 High Similarity NPD7115 Discovery
0.8333 Intermediate Similarity NPD4225 Approved
0.7797 Intermediate Similarity NPD8297 Approved
0.7759 Intermediate Similarity NPD6899 Approved
0.7759 Intermediate Similarity NPD6881 Approved
0.7712 Intermediate Similarity NPD6649 Approved
0.7712 Intermediate Similarity NPD6650 Approved
0.7692 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7672 Intermediate Similarity NPD5697 Approved
0.7642 Intermediate Similarity NPD6319 Approved
0.7627 Intermediate Similarity NPD7102 Approved
0.7627 Intermediate Similarity NPD7290 Approved
0.7627 Intermediate Similarity NPD6883 Approved
0.7627 Intermediate Similarity NPD6371 Approved
0.7611 Intermediate Similarity NPD7640 Approved
0.7611 Intermediate Similarity NPD7639 Approved
0.7586 Intermediate Similarity NPD6402 Approved
0.7586 Intermediate Similarity NPD5739 Approved
0.7586 Intermediate Similarity NPD6675 Approved
0.7586 Intermediate Similarity NPD7128 Approved
0.7563 Intermediate Similarity NPD6869 Approved
0.7563 Intermediate Similarity NPD6847 Approved
0.7563 Intermediate Similarity NPD8130 Phase 1
0.7563 Intermediate Similarity NPD6617 Approved
0.7545 Intermediate Similarity NPD6399 Phase 3
0.7542 Intermediate Similarity NPD6012 Approved
0.7542 Intermediate Similarity NPD6014 Approved
0.7542 Intermediate Similarity NPD6372 Approved
0.7542 Intermediate Similarity NPD6373 Approved
0.7542 Intermediate Similarity NPD6013 Approved
0.7522 Intermediate Similarity NPD7638 Approved
0.75 Intermediate Similarity NPD6882 Approved
0.7479 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7478 Intermediate Similarity NPD5211 Phase 2
0.7477 Intermediate Similarity NPD7748 Approved
0.7458 Intermediate Similarity NPD7320 Approved
0.7458 Intermediate Similarity NPD6011 Approved
0.7455 Intermediate Similarity NPD6079 Approved
0.7455 Intermediate Similarity NPD7515 Phase 2
0.7442 Intermediate Similarity NPD7319 Approved
0.7438 Intermediate Similarity NPD4632 Approved
0.7434 Intermediate Similarity NPD7902 Approved
0.7434 Intermediate Similarity NPD6084 Phase 2
0.7434 Intermediate Similarity NPD6083 Phase 2
0.7402 Intermediate Similarity NPD7492 Approved
0.7373 Intermediate Similarity NPD5701 Approved
0.7364 Intermediate Similarity NPD7736 Approved
0.7364 Intermediate Similarity NPD5785 Approved
0.736 Intermediate Similarity NPD6054 Approved
0.735 Intermediate Similarity NPD5141 Approved
0.7344 Intermediate Similarity NPD7507 Approved
0.7344 Intermediate Similarity NPD6616 Approved
0.7333 Intermediate Similarity NPD4634 Approved
0.7315 Intermediate Similarity NPD3618 Phase 1
0.7311 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7311 Intermediate Similarity NPD6686 Approved
0.7304 Intermediate Similarity NPD4696 Approved
0.7304 Intermediate Similarity NPD5285 Approved
0.7304 Intermediate Similarity NPD5286 Approved
0.7302 Intermediate Similarity NPD7503 Approved
0.7288 Intermediate Similarity NPD6008 Approved
0.7287 Intermediate Similarity NPD7078 Approved
0.7273 Intermediate Similarity NPD5328 Approved
0.7257 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6370 Approved
0.7241 Intermediate Similarity NPD5344 Discontinued
0.7227 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1694 Approved
0.7217 Intermediate Similarity NPD5696 Approved
0.7193 Intermediate Similarity NPD5221 Approved
0.7193 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD5222 Approved
0.7188 Intermediate Similarity NPD7604 Phase 2
0.7179 Intermediate Similarity NPD4633 Approved
0.7179 Intermediate Similarity NPD5226 Approved
0.7179 Intermediate Similarity NPD5225 Approved
0.7179 Intermediate Similarity NPD5224 Approved
0.7168 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD7900 Approved
0.7165 Intermediate Similarity NPD8513 Phase 3
0.7165 Intermediate Similarity NPD6016 Approved
0.7165 Intermediate Similarity NPD6015 Approved
0.7156 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7100 Approved
0.7143 Intermediate Similarity NPD7101 Approved
0.7131 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD4755 Approved
0.713 Intermediate Similarity NPD5173 Approved
0.713 Intermediate Similarity NPD4786 Approved
0.712 Intermediate Similarity NPD6009 Approved
0.7119 Intermediate Similarity NPD5174 Approved
0.7119 Intermediate Similarity NPD5175 Approved
0.7109 Intermediate Similarity NPD5988 Approved
0.7105 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD4629 Approved
0.7105 Intermediate Similarity NPD5695 Phase 3
0.7105 Intermediate Similarity NPD5210 Approved
0.7094 Intermediate Similarity NPD5223 Approved
0.7091 Intermediate Similarity NPD3573 Approved
0.7087 Intermediate Similarity NPD6059 Approved
0.7083 Intermediate Similarity NPD6412 Phase 2
0.708 Intermediate Similarity NPD4202 Approved
0.7063 Intermediate Similarity NPD7328 Approved
0.7063 Intermediate Similarity NPD6335 Approved
0.7063 Intermediate Similarity NPD7327 Approved
0.7054 Intermediate Similarity NPD8328 Phase 3
0.7043 Intermediate Similarity NPD4697 Phase 3
0.704 Intermediate Similarity NPD6274 Approved
0.704 Intermediate Similarity NPD6868 Approved
0.7034 Intermediate Similarity NPD7632 Discontinued
0.7031 Intermediate Similarity NPD8517 Approved
0.7031 Intermediate Similarity NPD8515 Approved
0.7031 Intermediate Similarity NPD8516 Approved
0.7031 Intermediate Similarity NPD5983 Phase 2
0.7031 Intermediate Similarity NPD8033 Approved
0.7027 Intermediate Similarity NPD5737 Approved
0.7027 Intermediate Similarity NPD6672 Approved
0.7027 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD8293 Discontinued
0.7009 Intermediate Similarity NPD4700 Approved
0.7008 Intermediate Similarity NPD7516 Approved
0.7 Intermediate Similarity NPD7521 Approved
0.7 Intermediate Similarity NPD7146 Approved
0.7 Intermediate Similarity NPD6684 Approved
0.7 Intermediate Similarity NPD5330 Approved
0.7 Intermediate Similarity NPD6409 Approved
0.7 Intermediate Similarity NPD7334 Approved
0.6991 Remote Similarity NPD8035 Phase 2
0.6991 Remote Similarity NPD5693 Phase 1
0.6991 Remote Similarity NPD6411 Approved
0.6991 Remote Similarity NPD7637 Suspended
0.6991 Remote Similarity NPD8034 Phase 2
0.6984 Remote Similarity NPD6317 Approved
0.6964 Remote Similarity NPD4753 Phase 2
0.6953 Remote Similarity NPD8294 Approved
0.6953 Remote Similarity NPD8377 Approved
0.6947 Remote Similarity NPD6336 Discontinued
0.6944 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6944 Remote Similarity NPD3667 Approved
0.6942 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6053 Discontinued
0.693 Remote Similarity NPD5779 Approved
0.693 Remote Similarity NPD5778 Approved
0.6929 Remote Similarity NPD6314 Approved
0.6929 Remote Similarity NPD6313 Approved
0.6909 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6909 Remote Similarity NPD5363 Approved
0.6903 Remote Similarity NPD46 Approved
0.6903 Remote Similarity NPD6698 Approved
0.6899 Remote Similarity NPD8379 Approved
0.6899 Remote Similarity NPD8335 Approved
0.6899 Remote Similarity NPD8380 Approved
0.6899 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6899 Remote Similarity NPD8296 Approved
0.6899 Remote Similarity NPD8378 Approved
0.6885 Remote Similarity NPD4729 Approved
0.6885 Remote Similarity NPD4730 Approved
0.6875 Remote Similarity NPD6903 Approved
0.687 Remote Similarity NPD6001 Approved
0.6864 Remote Similarity NPD6648 Approved
0.6847 Remote Similarity NPD4623 Approved
0.6847 Remote Similarity NPD4519 Discontinued
0.6842 Remote Similarity NPD5284 Approved
0.6842 Remote Similarity NPD5281 Approved
0.6829 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6818 Remote Similarity NPD3665 Phase 1
0.6818 Remote Similarity NPD3666 Approved
0.6818 Remote Similarity NPD3133 Approved
0.6814 Remote Similarity NPD6904 Approved
0.6814 Remote Similarity NPD6673 Approved
0.6814 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6814 Remote Similarity NPD6080 Approved
0.6814 Remote Similarity NPD6101 Approved
0.6774 Remote Similarity NPD5250 Approved
0.6774 Remote Similarity NPD5251 Approved
0.6774 Remote Similarity NPD5247 Approved
0.6774 Remote Similarity NPD5248 Approved
0.6774 Remote Similarity NPD5249 Phase 3
0.6769 Remote Similarity NPD6908 Approved
0.6769 Remote Similarity NPD6909 Approved
0.6748 Remote Similarity NPD5128 Approved
0.6746 Remote Similarity NPD8133 Approved
0.6721 Remote Similarity NPD4767 Approved
0.6721 Remote Similarity NPD4768 Approved
0.672 Remote Similarity NPD5215 Approved
0.672 Remote Similarity NPD5216 Approved
0.672 Remote Similarity NPD5217 Approved
0.672 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6719 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6694 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6051 Approved
0.6642 Remote Similarity NPD8074 Phase 3
0.6641 Remote Similarity NPD6921 Approved
0.664 Remote Similarity NPD5169 Approved
0.664 Remote Similarity NPD5135 Approved
0.664 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6636 Remote Similarity NPD4270 Approved
0.6636 Remote Similarity NPD4269 Approved
0.6636 Remote Similarity NPD4221 Approved
0.6636 Remote Similarity NPD4223 Phase 3

Structure

External Identifiers

PubChem CID   70690365
ChEMBL   CHEMBL2047413
ZINC  

Physicochemical Properties

Molecular Weight:  452.26
ALogP:  1.8618
MLogP:  3.99
XLogP:  3.326
# Rotatable Bonds:  8
Polar Surface Area:  76.13
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  33

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs