Natural Product: NPC473256

Natural Product ID:  NPC473256
Common Name:   n.a.
IUPAC Name:  
Synonyms:   17-Alpha-Hydroxywithanolide D
Molecular Formula:   C28H40O7
Standard InCHIKey:  IFECWTDQYRRRPG-SQURXFQPSA-N
Standard InCHI:  InChI=1S/C28H40O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-23,30-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,23?,24-,25-,26-,27+,28+/m0/s1
Canonical SMILES:  CC1=C(C)C[C@@H](OC1O)[C@@]([C@@]1(O)CC[C@@H]2[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)(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
NPO28641 Tubocapsicum anomalum Species Solanaceae Eukaryota stems, roots, and leaves Da-Han Mountain, Kaohsiung, Taiwan 2004-OCT PMID[17417907]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 0.71 ug/ml 10.1039/C1MD00022E
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1.45 ug/ml 8786363
NPT65 Cell Line HepG2 Homo sapiens IC50 = 0.49 ug/ml 18077363
NPT81 Cell Line A549 Homo sapiens IC50 = 0.72 ug/ml PubChem BioAssay data set
NPT171 Cell Line MRC5 Homo sapiens IC50 = 1.89 ug/ml 11000021

  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 NPC473256 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 NPC470878
0.982 High Similarity NPC473274
0.9643 High Similarity NPC473270
0.9469 High Similarity NPC264954
0.9386 High Similarity NPC474370
0.9292 High Similarity NPC286528
0.9292 High Similarity NPC140055
0.9292 High Similarity NPC20302
0.9292 High Similarity NPC470492
0.9292 High Similarity NPC167606
0.9231 High Similarity NPC3381
0.9224 High Similarity NPC153700
0.9224 High Similarity NPC88326
0.9211 High Similarity NPC50774
0.9211 High Similarity NPC709
0.9123 High Similarity NPC470493
0.9123 High Similarity NPC183580
0.9123 High Similarity NPC312824
0.9083 High Similarity NPC473593
0.9068 High Similarity NPC8374
0.9027 High Similarity NPC122056
0.8974 High Similarity NPC67569
0.8947 High Similarity NPC147912
0.8947 High Similarity NPC67259
0.8934 High Similarity NPC231240
0.8898 High Similarity NPC23786
0.8898 High Similarity NPC470265
0.8879 High Similarity NPC329736
0.8879 High Similarity NPC186525
0.8862 High Similarity NPC316915
0.8824 High Similarity NPC469789
0.8803 High Similarity NPC61520
0.8772 High Similarity NPC191620
0.875 High Similarity NPC81736
0.875 High Similarity NPC8369
0.875 High Similarity NPC470494
0.875 High Similarity NPC172154
0.8707 High Similarity NPC270929
0.8678 High Similarity NPC293112
0.8667 High Similarity NPC204812
0.8667 High Similarity NPC11895
0.8632 High Similarity NPC243065
0.8618 High Similarity NPC476966
0.8607 High Similarity NPC287423
0.8595 High Similarity NPC241456
0.8595 High Similarity NPC32868
0.8583 High Similarity NPC170538
0.8547 High Similarity NPC64318
0.8537 High Similarity NPC473620
0.8522 High Similarity NPC470961
0.8522 High Similarity NPC474315
0.85 High Similarity NPC46570
0.8468 Intermediate Similarity NPC471407
0.8462 Intermediate Similarity NPC284915
0.8455 Intermediate Similarity NPC305496
0.8435 Intermediate Similarity NPC29133
0.843 Intermediate Similarity NPC269642
0.843 Intermediate Similarity NPC107493
0.84 Intermediate Similarity NPC173347
0.8387 Intermediate Similarity NPC311534
0.8374 Intermediate Similarity NPC473635
0.8347 Intermediate Similarity NPC470418
0.8333 Intermediate Similarity NPC91034
0.8333 Intermediate Similarity NPC475041
0.8333 Intermediate Similarity NPC471855
0.8319 Intermediate Similarity NPC470959
0.8319 Intermediate Similarity NPC476965
0.8306 Intermediate Similarity NPC42399
0.8306 Intermediate Similarity NPC473253
0.8291 Intermediate Similarity NPC476163
0.8279 Intermediate Similarity NPC28532
0.8276 Intermediate Similarity NPC37116
0.825 Intermediate Similarity NPC257457
0.825 Intermediate Similarity NPC311554
0.825 Intermediate Similarity NPC475913
0.824 Intermediate Similarity NPC245094
0.822 Intermediate Similarity NPC317210
0.8214 Intermediate Similarity NPC476897
0.819 Intermediate Similarity NPC214644
0.819 Intermediate Similarity NPC475065
0.8182 Intermediate Similarity NPC475834
0.8182 Intermediate Similarity NPC476960
0.8182 Intermediate Similarity NPC475520
0.8182 Intermediate Similarity NPC474179
0.8175 Intermediate Similarity NPC104382
0.8175 Intermediate Similarity NPC470880
0.8175 Intermediate Similarity NPC231529
0.8174 Intermediate Similarity NPC330011
0.8174 Intermediate Similarity NPC144459
0.8174 Intermediate Similarity NPC329048
0.8167 Intermediate Similarity NPC471854
0.8167 Intermediate Similarity NPC218970
0.816 Intermediate Similarity NPC156797
0.8151 Intermediate Similarity NPC475163
0.8145 Intermediate Similarity NPC318135
0.8136 Intermediate Similarity NPC236217
0.8136 Intermediate Similarity NPC69291
0.813 Intermediate Similarity NPC470419
0.812 Intermediate Similarity NPC76084
0.8115 Intermediate Similarity NPC268530
0.8115 Intermediate Similarity NPC79579
0.8115 Intermediate Similarity NPC154491
0.8115 Intermediate Similarity NPC476961
0.8115 Intermediate Similarity NPC281840
0.811 Intermediate Similarity NPC220757
0.811 Intermediate Similarity NPC196921
0.8103 Intermediate Similarity NPC318363
0.8103 Intermediate Similarity NPC473482
0.8103 Intermediate Similarity NPC177064
0.8103 Intermediate Similarity NPC472825
0.8103 Intermediate Similarity NPC475418
0.8099 Intermediate Similarity NPC45475
0.8099 Intermediate Similarity NPC153440
0.8099 Intermediate Similarity NPC113448
0.8087 Intermediate Similarity NPC60681
0.8083 Intermediate Similarity NPC190286
0.807 Intermediate Similarity NPC26478
0.8067 Intermediate Similarity NPC260665
0.8065 Intermediate Similarity NPC473979
0.8065 Intermediate Similarity NPC120724
0.8062 Intermediate Similarity NPC471234
0.8051 Intermediate Similarity NPC470960
0.8049 Intermediate Similarity NPC159456
0.8049 Intermediate Similarity NPC4021
0.8049 Intermediate Similarity NPC129434
0.8034 Intermediate Similarity NPC87335
0.8034 Intermediate Similarity NPC474901
0.8034 Intermediate Similarity NPC475941
0.8033 Intermediate Similarity NPC473203
0.8033 Intermediate Similarity NPC5292
0.8033 Intermediate Similarity NPC42673
0.8031 Intermediate Similarity NPC175186
0.8031 Intermediate Similarity NPC35109
0.8017 Intermediate Similarity NPC239273
0.8017 Intermediate Similarity NPC473284
0.8016 Intermediate Similarity NPC471357
0.8016 Intermediate Similarity NPC473265
0.8016 Intermediate Similarity NPC146456
0.8016 Intermediate Similarity NPC469757
0.8016 Intermediate Similarity NPC298841
0.8016 Intermediate Similarity NPC470882
0.8016 Intermediate Similarity NPC117702
0.8 Intermediate Similarity NPC149124
0.8 Intermediate Similarity NPC75531
0.8 Intermediate Similarity NPC238667
0.8 Intermediate Similarity NPC469790
0.8 Intermediate Similarity NPC477580
0.7984 Intermediate Similarity NPC469673
0.7983 Intermediate Similarity NPC475970
0.7983 Intermediate Similarity NPC207251
0.7983 Intermediate Similarity NPC100267
0.7983 Intermediate Similarity NPC475524
0.7982 Intermediate Similarity NPC473424
0.7982 Intermediate Similarity NPC185530
0.7982 Intermediate Similarity NPC477915
0.7969 Intermediate Similarity NPC471170
0.7967 Intermediate Similarity NPC474585
0.7967 Intermediate Similarity NPC476962
0.7967 Intermediate Similarity NPC251226
0.7966 Intermediate Similarity NPC473627
0.7966 Intermediate Similarity NPC235014
0.7955 Intermediate Similarity NPC75616
0.7953 Intermediate Similarity NPC473888
0.7953 Intermediate Similarity NPC470850
0.7951 Intermediate Similarity NPC86020
0.7951 Intermediate Similarity NPC473617
0.7951 Intermediate Similarity NPC475632
0.7951 Intermediate Similarity NPC473828
0.7951 Intermediate Similarity NPC473720
0.7949 Intermediate Similarity NPC220155
0.7946 Intermediate Similarity NPC151488
0.7939 Intermediate Similarity NPC62172
0.7939 Intermediate Similarity NPC289700
0.7937 Intermediate Similarity NPC47113
0.7937 Intermediate Similarity NPC174367
0.7937 Intermediate Similarity NPC159499
0.7934 Intermediate Similarity NPC113425
0.7934 Intermediate Similarity NPC268213
0.7934 Intermediate Similarity NPC176840
0.7934 Intermediate Similarity NPC470075
0.7934 Intermediate Similarity NPC148458
0.7934 Intermediate Similarity NPC302471
0.7934 Intermediate Similarity NPC232564
0.7931 Intermediate Similarity NPC149047
0.7931 Intermediate Similarity NPC257353
0.7923 Intermediate Similarity NPC478072
0.7923 Intermediate Similarity NPC476823
0.792 Intermediate Similarity NPC6193
0.792 Intermediate Similarity NPC27363
0.7917 Intermediate Similarity NPC250109
0.7917 Intermediate Similarity NPC471627
0.7917 Intermediate Similarity NPC178981
0.7917 Intermediate Similarity NPC471173
0.7913 Intermediate Similarity NPC475050
0.7913 Intermediate Similarity NPC311612
0.7907 Intermediate Similarity NPC34963
0.7907 Intermediate Similarity NPC155529
0.7903 Intermediate Similarity NPC202051
0.7903 Intermediate Similarity NPC170084
0.7903 Intermediate Similarity NPC476204

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473256 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
0.9292 High Similarity NPD7115 Discovery
0.7984 Intermediate Similarity NPD6370 Approved
0.7891 Intermediate Similarity NPD7319 Approved
0.7863 Intermediate Similarity NPD6412 Phase 2
0.7823 Intermediate Similarity NPD6054 Approved
0.7812 Intermediate Similarity NPD7736 Approved
0.7795 Intermediate Similarity NPD7507 Approved
0.776 Intermediate Similarity NPD7503 Approved
0.7719 Intermediate Similarity NPD4225 Approved
0.7686 Intermediate Similarity NPD6882 Approved
0.7686 Intermediate Similarity NPD8297 Approved
0.7672 Intermediate Similarity NPD5211 Phase 2
0.7647 Intermediate Similarity NPD6899 Approved
0.7647 Intermediate Similarity NPD6881 Approved
0.7619 Intermediate Similarity NPD6016 Approved
0.7619 Intermediate Similarity NPD6015 Approved
0.7603 Intermediate Similarity NPD6650 Approved
0.7603 Intermediate Similarity NPD6649 Approved
0.7578 Intermediate Similarity NPD7492 Approved
0.7563 Intermediate Similarity NPD5697 Approved
0.7559 Intermediate Similarity NPD5988 Approved
0.7542 Intermediate Similarity NPD5141 Approved
0.754 Intermediate Similarity NPD6059 Approved
0.754 Intermediate Similarity NPD6319 Approved
0.7521 Intermediate Similarity NPD4634 Approved
0.7521 Intermediate Similarity NPD7102 Approved
0.7521 Intermediate Similarity NPD7290 Approved
0.7521 Intermediate Similarity NPD6883 Approved
0.752 Intermediate Similarity NPD7327 Approved
0.752 Intermediate Similarity NPD7328 Approved
0.7519 Intermediate Similarity NPD6616 Approved
0.75 Intermediate Similarity NPD5286 Approved
0.75 Intermediate Similarity NPD4696 Approved
0.75 Intermediate Similarity NPD5285 Approved
0.748 Intermediate Similarity NPD8033 Approved
0.7479 Intermediate Similarity NPD5739 Approved
0.7479 Intermediate Similarity NPD6675 Approved
0.7479 Intermediate Similarity NPD7128 Approved
0.7479 Intermediate Similarity NPD6402 Approved
0.7462 Intermediate Similarity NPD7078 Approved
0.7462 Intermediate Similarity NPD8293 Discontinued
0.746 Intermediate Similarity NPD7516 Approved
0.7459 Intermediate Similarity NPD6847 Approved
0.7459 Intermediate Similarity NPD8130 Phase 1
0.7459 Intermediate Similarity NPD6869 Approved
0.7459 Intermediate Similarity NPD6617 Approved
0.7438 Intermediate Similarity NPD6013 Approved
0.7438 Intermediate Similarity NPD6012 Approved
0.7438 Intermediate Similarity NPD6014 Approved
0.7438 Intermediate Similarity NPD6373 Approved
0.7438 Intermediate Similarity NPD6372 Approved
0.7402 Intermediate Similarity NPD8377 Approved
0.7402 Intermediate Similarity NPD8294 Approved
0.7373 Intermediate Similarity NPD5225 Approved
0.7373 Intermediate Similarity NPD5226 Approved
0.7373 Intermediate Similarity NPD5224 Approved
0.7373 Intermediate Similarity NPD4633 Approved
0.7355 Intermediate Similarity NPD7320 Approved
0.7355 Intermediate Similarity NPD6011 Approved
0.7355 Intermediate Similarity NPD6686 Approved
0.735 Intermediate Similarity NPD7639 Approved
0.735 Intermediate Similarity NPD7640 Approved
0.7345 Intermediate Similarity NPD6079 Approved
0.7344 Intermediate Similarity NPD8378 Approved
0.7344 Intermediate Similarity NPD8296 Approved
0.7344 Intermediate Similarity NPD8379 Approved
0.7344 Intermediate Similarity NPD8380 Approved
0.7344 Intermediate Similarity NPD8335 Approved
0.7339 Intermediate Similarity NPD4632 Approved
0.7328 Intermediate Similarity NPD6084 Phase 2
0.7328 Intermediate Similarity NPD6083 Phase 2
0.7328 Intermediate Similarity NPD4755 Approved
0.7311 Intermediate Similarity NPD5174 Approved
0.7311 Intermediate Similarity NPD5175 Approved
0.7304 Intermediate Similarity NPD5210 Approved
0.7304 Intermediate Similarity NPD4629 Approved
0.7302 Intermediate Similarity NPD6009 Approved
0.7288 Intermediate Similarity NPD5223 Approved
0.7281 Intermediate Similarity NPD4202 Approved
0.7273 Intermediate Similarity NPD5701 Approved
0.7265 Intermediate Similarity NPD7638 Approved
0.7257 Intermediate Similarity NPD5785 Approved
0.7236 Intermediate Similarity NPD6371 Approved
0.7209 Intermediate Similarity NPD8513 Phase 3
0.7207 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD3618 Phase 1
0.7203 Intermediate Similarity NPD4700 Approved
0.719 Intermediate Similarity NPD6008 Approved
0.7168 Intermediate Similarity NPD4753 Phase 2
0.7168 Intermediate Similarity NPD5328 Approved
0.7155 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD6399 Phase 3
0.7119 Intermediate Similarity NPD5696 Approved
0.7099 Intermediate Similarity NPD8328 Phase 3
0.7099 Intermediate Similarity NPD7604 Phase 2
0.7094 Intermediate Similarity NPD5222 Approved
0.7094 Intermediate Similarity NPD5221 Approved
0.7094 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD8516 Approved
0.7077 Intermediate Similarity NPD8515 Approved
0.7077 Intermediate Similarity NPD8517 Approved
0.7073 Intermediate Similarity NPD4729 Approved
0.7073 Intermediate Similarity NPD4730 Approved
0.7063 Intermediate Similarity NPD8133 Approved
0.7054 Intermediate Similarity NPD7100 Approved
0.7054 Intermediate Similarity NPD7101 Approved
0.704 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5173 Approved
0.7027 Intermediate Similarity NPD4786 Approved
0.7027 Intermediate Similarity NPD3133 Approved
0.7027 Intermediate Similarity NPD3666 Approved
0.7027 Intermediate Similarity NPD3665 Phase 1
0.7015 Intermediate Similarity NPD6033 Approved
0.7009 Intermediate Similarity NPD5695 Phase 3
0.6977 Remote Similarity NPD6335 Approved
0.697 Remote Similarity NPD6067 Discontinued
0.696 Remote Similarity NPD5249 Phase 3
0.696 Remote Similarity NPD5955 Clinical (unspecified phase)
0.696 Remote Similarity NPD5247 Approved
0.696 Remote Similarity NPD5250 Approved
0.696 Remote Similarity NPD5251 Approved
0.696 Remote Similarity NPD5248 Approved
0.6953 Remote Similarity NPD6274 Approved
0.6949 Remote Similarity NPD4697 Phase 3
0.6947 Remote Similarity NPD5983 Phase 2
0.6935 Remote Similarity NPD5128 Approved
0.693 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7748 Approved
0.6911 Remote Similarity NPD4767 Approved
0.6911 Remote Similarity NPD4768 Approved
0.6905 Remote Similarity NPD5217 Approved
0.6905 Remote Similarity NPD5216 Approved
0.6905 Remote Similarity NPD5215 Approved
0.6903 Remote Similarity NPD6684 Approved
0.6903 Remote Similarity NPD6409 Approved
0.6903 Remote Similarity NPD7334 Approved
0.6903 Remote Similarity NPD7146 Approved
0.6903 Remote Similarity NPD7521 Approved
0.6903 Remote Similarity NPD5330 Approved
0.6899 Remote Similarity NPD6317 Approved
0.6897 Remote Similarity NPD7515 Phase 2
0.6897 Remote Similarity NPD5693 Phase 1
0.6891 Remote Similarity NPD7902 Approved
0.6885 Remote Similarity NPD4754 Approved
0.688 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6866 Remote Similarity NPD6336 Discontinued
0.685 Remote Similarity NPD6053 Discontinued
0.6847 Remote Similarity NPD4223 Phase 3
0.6847 Remote Similarity NPD4221 Approved
0.6847 Remote Similarity NPD3667 Approved
0.6846 Remote Similarity NPD6314 Approved
0.6846 Remote Similarity NPD6313 Approved
0.6825 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6825 Remote Similarity NPD5169 Approved
0.6825 Remote Similarity NPD5135 Approved
0.6818 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6814 Remote Similarity NPD5363 Approved
0.6814 Remote Similarity NPD5329 Approved
0.6803 Remote Similarity NPD7632 Discontinued
0.68 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6788 Remote Similarity NPD5956 Approved
0.6783 Remote Similarity NPD6903 Approved
0.678 Remote Similarity NPD6001 Approved
0.6772 Remote Similarity NPD5127 Approved
0.6769 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6754 Remote Similarity NPD5690 Phase 2
0.6752 Remote Similarity NPD5281 Approved
0.6752 Remote Similarity NPD5284 Approved
0.6726 Remote Similarity NPD4197 Approved
0.6724 Remote Similarity NPD6673 Approved
0.6724 Remote Similarity NPD6080 Approved
0.6724 Remote Similarity NPD6904 Approved
0.6721 Remote Similarity NPD5344 Discontinued
0.6721 Remote Similarity NPD4159 Approved
0.672 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6909 Approved
0.6692 Remote Similarity NPD6908 Approved
0.6692 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD1694 Approved
0.6667 Remote Similarity NPD4522 Approved
0.6639 Remote Similarity NPD7900 Approved
0.6639 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6638 Remote Similarity NPD5737 Approved
0.6638 Remote Similarity NPD6672 Approved
0.6637 Remote Similarity NPD4788 Approved
0.6615 Remote Similarity NPD5167 Approved
0.661 Remote Similarity NPD7637 Suspended
0.661 Remote Similarity NPD8034 Phase 2
0.661 Remote Similarity NPD8035 Phase 2
0.6609 Remote Similarity NPD4138 Approved
0.6609 Remote Similarity NPD4688 Approved
0.6609 Remote Similarity NPD4689 Approved
0.6609 Remote Similarity NPD4693 Phase 3
0.6609 Remote Similarity NPD5205 Approved
0.6609 Remote Similarity NPD4690 Approved
0.6587 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6581 Remote Similarity NPD6051 Approved
0.6579 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4195 Approved

Structure

External Identifiers

PubChem CID   44423097
ChEMBL   CHEMBL388053
ZINC  

Physicochemical Properties

Molecular Weight:  488.28
ALogP:  0.1912
MLogP:  3.77
XLogP:  0.812
# Rotatable Bonds:  11
Polar Surface Area:  119.75
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  6
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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