Natural Product: NPC472945

Natural Product ID:  NPC472945
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H40O5
Standard InCHIKey:  HDYYOZGCKVOQKY-JSLBDLRZSA-N
Standard InCHI:  InChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3/t16-,17+,18+,19?,21+,22+,23?/m1/s1
Canonical SMILES:  OCC([C@@H]1C[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(C(COC(=O)C)O)O
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
NPO33325 silphium laciniatum Species Asteraceae Eukaryota PMID[26287548]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT397 Cell Line NCI-H460 Homo sapiens IC50 > 10000 nM 19075050

  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 NPC472945 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 NPC472944
0.8824 High Similarity NPC472946
0.8784 High Similarity NPC171658
0.8701 High Similarity NPC202688
0.8701 High Similarity NPC60018
0.8701 High Similarity NPC154043
0.859 High Similarity NPC477285
0.859 High Similarity NPC111582
0.85 High Similarity NPC215968
0.85 High Similarity NPC155531
0.8462 Intermediate Similarity NPC286719
0.8462 Intermediate Similarity NPC477286
0.8462 Intermediate Similarity NPC164289
0.8462 Intermediate Similarity NPC100366
0.8462 Intermediate Similarity NPC242771
0.8462 Intermediate Similarity NPC311642
0.8442 Intermediate Similarity NPC472943
0.8442 Intermediate Similarity NPC472951
0.8421 Intermediate Similarity NPC471045
0.8375 Intermediate Similarity NPC266651
0.8356 Intermediate Similarity NPC131506
0.8356 Intermediate Similarity NPC157777
0.8354 Intermediate Similarity NPC259173
0.8333 Intermediate Similarity NPC190940
0.831 Intermediate Similarity NPC476928
0.8272 Intermediate Similarity NPC477283
0.8272 Intermediate Similarity NPC92139
0.8228 Intermediate Similarity NPC148740
0.8228 Intermediate Similarity NPC477447
0.8228 Intermediate Similarity NPC477446
0.8228 Intermediate Similarity NPC102156
0.8228 Intermediate Similarity NPC470155
0.8228 Intermediate Similarity NPC477936
0.8228 Intermediate Similarity NPC477935
0.8205 Intermediate Similarity NPC472853
0.8205 Intermediate Similarity NPC474714
0.8182 Intermediate Similarity NPC199965
0.8182 Intermediate Similarity NPC476732
0.8171 Intermediate Similarity NPC5943
0.8125 Intermediate Similarity NPC29342
0.8125 Intermediate Similarity NPC472744
0.8125 Intermediate Similarity NPC2572
0.8101 Intermediate Similarity NPC470154
0.8101 Intermediate Similarity NPC73515
0.8101 Intermediate Similarity NPC470156
0.8082 Intermediate Similarity NPC107919
0.8082 Intermediate Similarity NPC99264
0.8077 Intermediate Similarity NPC81074
0.8077 Intermediate Similarity NPC220379
0.8077 Intermediate Similarity NPC476176
0.8077 Intermediate Similarity NPC477282
0.8072 Intermediate Similarity NPC201607
0.8072 Intermediate Similarity NPC255176
0.8072 Intermediate Similarity NPC56777
0.8052 Intermediate Similarity NPC212453
0.8052 Intermediate Similarity NPC180199
0.8052 Intermediate Similarity NPC477919
0.8052 Intermediate Similarity NPC64081
0.8052 Intermediate Similarity NPC11907
0.8052 Intermediate Similarity NPC133596
0.8052 Intermediate Similarity NPC474574
0.8049 Intermediate Similarity NPC103782
0.8049 Intermediate Similarity NPC131365
0.8049 Intermediate Similarity NPC114378
0.8026 Intermediate Similarity NPC186851
0.8025 Intermediate Similarity NPC18953
0.8 Intermediate Similarity NPC473066
0.7922 Intermediate Similarity NPC136424
0.7922 Intermediate Similarity NPC477932
0.7922 Intermediate Similarity NPC477933
0.7922 Intermediate Similarity NPC470145
0.7907 Intermediate Similarity NPC122083
0.7907 Intermediate Similarity NPC256104
0.7907 Intermediate Similarity NPC211845
0.7907 Intermediate Similarity NPC182740
0.7901 Intermediate Similarity NPC69953
0.7875 Intermediate Similarity NPC12933
0.7867 Intermediate Similarity NPC100586
0.7867 Intermediate Similarity NPC157422
0.7867 Intermediate Similarity NPC109457
0.7867 Intermediate Similarity NPC469940
0.7867 Intermediate Similarity NPC127283
0.7867 Intermediate Similarity NPC8004
0.7848 Intermediate Similarity NPC477287
0.7831 Intermediate Similarity NPC64862
0.7831 Intermediate Similarity NPC471410
0.7831 Intermediate Similarity NPC471411
0.7831 Intermediate Similarity NPC472745
0.7821 Intermediate Similarity NPC207010
0.7821 Intermediate Similarity NPC317913
0.7821 Intermediate Similarity NPC264602
0.7821 Intermediate Similarity NPC477918
0.7816 Intermediate Similarity NPC151214
0.7816 Intermediate Similarity NPC206878
0.7816 Intermediate Similarity NPC191915
0.7792 Intermediate Similarity NPC270306
0.7792 Intermediate Similarity NPC91387
0.7792 Intermediate Similarity NPC477934
0.7792 Intermediate Similarity NPC472952
0.7792 Intermediate Similarity NPC196136
0.7792 Intermediate Similarity NPC231680
0.7792 Intermediate Similarity NPC472950
0.7792 Intermediate Similarity NPC317242
0.7792 Intermediate Similarity NPC243027
0.7792 Intermediate Similarity NPC158208
0.7791 Intermediate Similarity NPC219516
0.7778 Intermediate Similarity NPC190827
0.7778 Intermediate Similarity NPC243469
0.7778 Intermediate Similarity NPC475388
0.7778 Intermediate Similarity NPC475943
0.7778 Intermediate Similarity NPC121121
0.7778 Intermediate Similarity NPC477284
0.7763 Intermediate Similarity NPC472341
0.7763 Intermediate Similarity NPC473238
0.775 Intermediate Similarity NPC16449
0.7738 Intermediate Similarity NPC45833
0.7738 Intermediate Similarity NPC239938
0.7738 Intermediate Similarity NPC213658
0.7738 Intermediate Similarity NPC62202
0.7738 Intermediate Similarity NPC110365
0.7733 Intermediate Similarity NPC477929
0.7733 Intermediate Similarity NPC282454
0.7727 Intermediate Similarity NPC215570
0.7727 Intermediate Similarity NPC94582
0.7727 Intermediate Similarity NPC57964
0.7722 Intermediate Similarity NPC252483
0.7722 Intermediate Similarity NPC43463
0.7722 Intermediate Similarity NPC191345
0.7711 Intermediate Similarity NPC290612
0.7692 Intermediate Similarity NPC163597
0.7692 Intermediate Similarity NPC4209
0.7683 Intermediate Similarity NPC268578
0.7683 Intermediate Similarity NPC292458
0.7683 Intermediate Similarity NPC217559
0.7683 Intermediate Similarity NPC470070
0.7674 Intermediate Similarity NPC473269
0.7662 Intermediate Similarity NPC10476
0.7662 Intermediate Similarity NPC280026
0.7662 Intermediate Similarity NPC167702
0.7662 Intermediate Similarity NPC192501
0.7662 Intermediate Similarity NPC477930
0.7662 Intermediate Similarity NPC228994
0.7654 Intermediate Similarity NPC216941
0.7654 Intermediate Similarity NPC58631
0.7647 Intermediate Similarity NPC250687
0.7647 Intermediate Similarity NPC254572
0.7647 Intermediate Similarity NPC229407
0.7647 Intermediate Similarity NPC48824
0.7647 Intermediate Similarity NPC33398
0.764 Intermediate Similarity NPC203434
0.764 Intermediate Similarity NPC156377
0.764 Intermediate Similarity NPC252056
0.764 Intermediate Similarity NPC116683
0.764 Intermediate Similarity NPC237071
0.764 Intermediate Similarity NPC238796
0.7632 Intermediate Similarity NPC187471
0.7632 Intermediate Similarity NPC252182
0.7632 Intermediate Similarity NPC1340
0.7632 Intermediate Similarity NPC470071
0.7625 Intermediate Similarity NPC31302
0.7625 Intermediate Similarity NPC80891
0.7625 Intermediate Similarity NPC245029
0.7625 Intermediate Similarity NPC201276
0.7619 Intermediate Similarity NPC474448
0.7619 Intermediate Similarity NPC472272
0.7614 Intermediate Similarity NPC470423
0.76 Intermediate Similarity NPC241085
0.76 Intermediate Similarity NPC470830
0.76 Intermediate Similarity NPC252032
0.76 Intermediate Similarity NPC299948
0.76 Intermediate Similarity NPC476734
0.76 Intermediate Similarity NPC469941
0.76 Intermediate Similarity NPC66407
0.76 Intermediate Similarity NPC319671
0.7595 Intermediate Similarity NPC476719
0.7595 Intermediate Similarity NPC128951
0.7595 Intermediate Similarity NPC302578
0.7595 Intermediate Similarity NPC105208
0.7595 Intermediate Similarity NPC474404
0.7595 Intermediate Similarity NPC185915
0.7595 Intermediate Similarity NPC192046
0.7595 Intermediate Similarity NPC477227
0.7595 Intermediate Similarity NPC307865
0.759 Intermediate Similarity NPC474156
0.7586 Intermediate Similarity NPC471747
0.7568 Intermediate Similarity NPC63190
0.7564 Intermediate Similarity NPC478105
0.7564 Intermediate Similarity NPC212733
0.7561 Intermediate Similarity NPC289486
0.7561 Intermediate Similarity NPC475849
0.7561 Intermediate Similarity NPC61107
0.7558 Intermediate Similarity NPC269267
0.7556 Intermediate Similarity NPC210337
0.7532 Intermediate Similarity NPC470610
0.7532 Intermediate Similarity NPC153719
0.7531 Intermediate Similarity NPC261616
0.7531 Intermediate Similarity NPC206735
0.7529 Intermediate Similarity NPC161928
0.7529 Intermediate Similarity NPC140446
0.7529 Intermediate Similarity NPC210658

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472945 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
0.8082 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7821 Intermediate Similarity NPD6116 Phase 1
0.7692 Intermediate Similarity NPD6117 Approved
0.7662 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD3702 Approved
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7297 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD5777 Approved
0.7179 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD6081 Approved
0.7179 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD4789 Approved
0.7051 Intermediate Similarity NPD4245 Approved
0.7051 Intermediate Similarity NPD4244 Approved
0.7051 Intermediate Similarity NPD4787 Phase 1
0.6974 Remote Similarity NPD4224 Phase 2
0.6923 Remote Similarity NPD8171 Discontinued
0.6923 Remote Similarity NPD3698 Phase 2
0.6923 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6905 Remote Similarity NPD6928 Phase 2
0.6813 Remote Similarity NPD8034 Phase 2
0.6813 Remote Similarity NPD8035 Phase 2
0.6795 Remote Similarity NPD5360 Phase 3
0.6795 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7524 Approved
0.6739 Remote Similarity NPD6399 Phase 3
0.6711 Remote Similarity NPD371 Approved
0.6706 Remote Similarity NPD7525 Registered
0.6705 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6632 Remote Similarity NPD6084 Phase 2
0.6632 Remote Similarity NPD6083 Phase 2
0.6627 Remote Similarity NPD6933 Approved
0.6591 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6582 Remote Similarity NPD6705 Phase 1
0.6566 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6506 Remote Similarity NPD3703 Phase 2
0.65 Remote Similarity NPD6402 Approved
0.65 Remote Similarity NPD7128 Approved
0.65 Remote Similarity NPD6675 Approved
0.65 Remote Similarity NPD5739 Approved
0.6477 Remote Similarity NPD6695 Phase 3
0.6442 Remote Similarity NPD8297 Approved
0.642 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6413 Remote Similarity NPD6051 Approved
0.64 Remote Similarity NPD3198 Approved
0.6386 Remote Similarity NPD6926 Approved
0.6386 Remote Similarity NPD6924 Approved
0.6381 Remote Similarity NPD8133 Approved
0.6373 Remote Similarity NPD6881 Approved
0.6373 Remote Similarity NPD6899 Approved
0.6373 Remote Similarity NPD7320 Approved
0.6341 Remote Similarity NPD4758 Discontinued
0.6311 Remote Similarity NPD6373 Approved
0.6311 Remote Similarity NPD6372 Approved
0.631 Remote Similarity NPD7339 Approved
0.631 Remote Similarity NPD6942 Approved
0.6296 Remote Similarity NPD7328 Approved
0.6296 Remote Similarity NPD7327 Approved
0.6292 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6292 Remote Similarity NPD3669 Approved
0.6292 Remote Similarity NPD4788 Approved
0.6279 Remote Similarity NPD5364 Discontinued
0.6279 Remote Similarity NPD3671 Phase 1
0.6277 Remote Similarity NPD7637 Suspended
0.6275 Remote Similarity NPD5701 Approved
0.6275 Remote Similarity NPD5697 Approved
0.6275 Remote Similarity NPD6412 Phase 2
0.6263 Remote Similarity NPD1700 Approved
0.6262 Remote Similarity NPD6940 Discontinued
0.625 Remote Similarity NPD7102 Approved
0.625 Remote Similarity NPD7290 Approved
0.625 Remote Similarity NPD6883 Approved
0.625 Remote Similarity NPD5695 Phase 3
0.6239 Remote Similarity NPD7516 Approved
0.6224 Remote Similarity NPD7638 Approved
0.6224 Remote Similarity NPD4225 Approved
0.6224 Remote Similarity NPD5696 Approved
0.6222 Remote Similarity NPD4786 Approved
0.6214 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6204 Remote Similarity NPD7115 Discovery
0.6196 Remote Similarity NPD7750 Discontinued
0.619 Remote Similarity NPD6650 Approved
0.619 Remote Similarity NPD6847 Approved
0.619 Remote Similarity NPD8130 Phase 1
0.619 Remote Similarity NPD1810 Approved
0.619 Remote Similarity NPD6869 Approved
0.619 Remote Similarity NPD6617 Approved
0.619 Remote Similarity NPD1811 Approved
0.619 Remote Similarity NPD6649 Approved
0.6182 Remote Similarity NPD8377 Approved
0.6182 Remote Similarity NPD8294 Approved
0.6164 Remote Similarity NPD3730 Approved
0.6164 Remote Similarity NPD3728 Approved
0.6164 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6162 Remote Similarity NPD7640 Approved
0.6162 Remote Similarity NPD7639 Approved
0.6154 Remote Similarity NPD6012 Approved
0.6154 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6013 Approved
0.6154 Remote Similarity NPD6014 Approved
0.6136 Remote Similarity NPD6930 Phase 2
0.6136 Remote Similarity NPD6931 Approved
0.6132 Remote Similarity NPD6882 Approved
0.6129 Remote Similarity NPD6672 Approved
0.6129 Remote Similarity NPD5737 Approved
0.6126 Remote Similarity NPD8379 Approved
0.6126 Remote Similarity NPD8033 Approved
0.6126 Remote Similarity NPD7503 Approved
0.6126 Remote Similarity NPD8378 Approved
0.6126 Remote Similarity NPD8296 Approved
0.6126 Remote Similarity NPD8380 Approved
0.6126 Remote Similarity NPD8335 Approved
0.6087 Remote Similarity NPD7521 Approved
0.6087 Remote Similarity NPD7334 Approved
0.6087 Remote Similarity NPD6409 Approved
0.6087 Remote Similarity NPD5330 Approved
0.6087 Remote Similarity NPD6684 Approved
0.6087 Remote Similarity NPD7146 Approved
0.6076 Remote Similarity NPD7909 Approved
0.6075 Remote Similarity NPD4632 Approved
0.6064 Remote Similarity NPD4753 Phase 2
0.6058 Remote Similarity NPD6686 Approved
0.6058 Remote Similarity NPD6011 Approved
0.6047 Remote Similarity NPD3701 Clinical (unspecified phase)
0.604 Remote Similarity NPD7632 Discontinued
0.6038 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6319 Approved
0.6023 Remote Similarity NPD6929 Approved
0.6 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6 Remote Similarity NPD8418 Phase 2
0.6 Remote Similarity NPD3667 Approved
0.5977 Remote Similarity NPD6932 Approved
0.596 Remote Similarity NPD4755 Approved
0.5957 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5957 Remote Similarity NPD6903 Approved
0.5955 Remote Similarity NPD4748 Discontinued
0.5955 Remote Similarity NPD7509 Discontinued
0.5952 Remote Similarity NPD4243 Approved
0.5938 Remote Similarity NPD7087 Discontinued
0.5918 Remote Similarity NPD7991 Discontinued
0.5914 Remote Similarity NPD6098 Approved
0.5913 Remote Similarity NPD7507 Approved
0.5909 Remote Similarity NPD4238 Approved
0.5909 Remote Similarity NPD4802 Phase 2
0.5905 Remote Similarity NPD8174 Phase 2
0.5904 Remote Similarity NPD6923 Approved
0.5904 Remote Similarity NPD6922 Approved
0.5895 Remote Similarity NPD6673 Approved
0.5895 Remote Similarity NPD6904 Approved
0.5895 Remote Similarity NPD5328 Approved
0.5895 Remote Similarity NPD6080 Approved
0.5876 Remote Similarity NPD4202 Approved
0.587 Remote Similarity NPD3665 Phase 1
0.587 Remote Similarity NPD3133 Approved
0.587 Remote Similarity NPD3666 Approved
0.5857 Remote Similarity NPD385 Approved
0.5857 Remote Similarity NPD384 Approved
0.5843 Remote Similarity NPD7645 Phase 2
0.5843 Remote Similarity NPD4195 Approved
0.5843 Remote Similarity NPD6683 Phase 2
0.5842 Remote Similarity NPD4696 Approved
0.5842 Remote Similarity NPD5285 Approved
0.5842 Remote Similarity NPD4700 Approved
0.5842 Remote Similarity NPD5286 Approved
0.5833 Remote Similarity NPD2687 Approved
0.5833 Remote Similarity NPD2686 Approved
0.5833 Remote Similarity NPD2254 Approved
0.5833 Remote Similarity NPD7143 Approved
0.5833 Remote Similarity NPD7144 Approved
0.5826 Remote Similarity NPD7492 Approved
0.5824 Remote Similarity NPD6435 Approved
0.5818 Remote Similarity NPD6274 Approved
0.5816 Remote Similarity NPD7748 Approved
0.5814 Remote Similarity NPD4785 Approved
0.5814 Remote Similarity NPD4784 Approved
0.581 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5806 Remote Similarity NPD6893 Approved
0.5804 Remote Similarity NPD7101 Approved
0.5804 Remote Similarity NPD7100 Approved
0.58 Remote Similarity NPD7902 Approved
0.5795 Remote Similarity NPD5776 Phase 2
0.5795 Remote Similarity NPD6925 Approved
0.5794 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5784 Remote Similarity NPD4159 Approved
0.5778 Remote Similarity NPD4821 Approved
0.5778 Remote Similarity NPD4819 Approved
0.5778 Remote Similarity NPD4820 Approved
0.5778 Remote Similarity NPD4822 Approved
0.5778 Remote Similarity NPD7514 Phase 3
0.5778 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5776 Remote Similarity NPD6616 Approved
0.5773 Remote Similarity NPD5284 Approved
0.5773 Remote Similarity NPD6079 Approved
0.5773 Remote Similarity NPD5281 Approved
0.5773 Remote Similarity NPD7515 Phase 2
0.5769 Remote Similarity NPD4056 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3594165
ZINC  

Physicochemical Properties

Molecular Weight:  396.29
ALogP:  -0.3451
MLogP:  3.44
XLogP:  6.012
# Rotatable Bonds:  14
Polar Surface Area:  86.99
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  28

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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