Natural Product: NPC472691

Natural Product ID:  NPC472691
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H48O4
Standard InCHIKey:  VMEJLYNTYLRLLY-MASYIOIESA-N
Standard InCHI:  InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1
Canonical SMILES:  C/C(=CC[C@]12C[C@@H]3[C@@H]([C@@](C1=O)(CC=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C=C(C)C)/CCC=C(C)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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 18364258
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 15620238
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 21924800
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 17993275
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 15974609

  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 NPC472691 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 NPC475939
1.0 High Similarity NPC471829
1.0 High Similarity NPC474866
0.9208 High Similarity NPC472696
0.9208 High Similarity NPC472701
0.9208 High Similarity NPC472695
0.9208 High Similarity NPC472683
0.9109 High Similarity NPC472699
0.9109 High Similarity NPC472700
0.88 High Similarity NPC476993
0.88 High Similarity NPC109514
0.8776 High Similarity NPC219573
0.8776 High Similarity NPC185208
0.875 High Similarity NPC470252
0.8687 High Similarity NPC239185
0.866 High Similarity NPC59677
0.86 High Similarity NPC134882
0.8598 High Similarity NPC471481
0.8519 High Similarity NPC130591
0.8519 High Similarity NPC234637
0.85 High Similarity NPC265220
0.8482 Intermediate Similarity NPC472680
0.8482 Intermediate Similarity NPC472679
0.8469 Intermediate Similarity NPC188844
0.8469 Intermediate Similarity NPC1682
0.8469 Intermediate Similarity NPC323420
0.8416 Intermediate Similarity NPC75724
0.8378 Intermediate Similarity NPC268930
0.8367 Intermediate Similarity NPC284475
0.8333 Intermediate Similarity NPC218855
0.8304 Intermediate Similarity NPC472697
0.8304 Intermediate Similarity NPC472698
0.83 Intermediate Similarity NPC260233
0.8283 Intermediate Similarity NPC153885
0.8265 Intermediate Similarity NPC19256
0.8247 Intermediate Similarity NPC267262
0.8235 Intermediate Similarity NPC49994
0.82 Intermediate Similarity NPC289883
0.82 Intermediate Similarity NPC238219
0.8198 Intermediate Similarity NPC260886
0.819 Intermediate Similarity NPC472681
0.8182 Intermediate Similarity NPC133461
0.8165 Intermediate Similarity NPC280789
0.8163 Intermediate Similarity NPC298115
0.8158 Intermediate Similarity NPC476225
0.8144 Intermediate Similarity NPC69057
0.8119 Intermediate Similarity NPC472880
0.81 Intermediate Similarity NPC155232
0.8091 Intermediate Similarity NPC93287
0.8087 Intermediate Similarity NPC476234
0.8061 Intermediate Similarity NPC157778
0.8018 Intermediate Similarity NPC471721
0.7983 Intermediate Similarity NPC470648
0.7961 Intermediate Similarity NPC240042
0.7959 Intermediate Similarity NPC43945
0.7946 Intermediate Similarity NPC215419
0.7917 Intermediate Similarity NPC472678
0.7917 Intermediate Similarity NPC273758
0.7909 Intermediate Similarity NPC265513
0.7905 Intermediate Similarity NPC472879
0.79 Intermediate Similarity NPC173413
0.79 Intermediate Similarity NPC277277
0.7895 Intermediate Similarity NPC61651
0.7857 Intermediate Similarity NPC160339
0.7857 Intermediate Similarity NPC307
0.7857 Intermediate Similarity NPC294458
0.7815 Intermediate Similarity NPC472694
0.7815 Intermediate Similarity NPC472693
0.78 Intermediate Similarity NPC418308
0.7789 Intermediate Similarity NPC477703
0.7789 Intermediate Similarity NPC164086
0.7789 Intermediate Similarity NPC190567
0.7768 Intermediate Similarity NPC470253
0.7708 Intermediate Similarity NPC145053
0.7708 Intermediate Similarity NPC273033
0.7708 Intermediate Similarity NPC12936
0.7685 Intermediate Similarity NPC329282
0.7684 Intermediate Similarity NPC300205
0.7652 Intermediate Similarity NPC469843
0.7647 Intermediate Similarity NPC125226
0.7607 Intermediate Similarity NPC202015
0.7604 Intermediate Similarity NPC285716
0.7604 Intermediate Similarity NPC71664
0.7604 Intermediate Similarity NPC17408
0.7593 Intermediate Similarity NPC247976
0.7583 Intermediate Similarity NPC325740
0.7579 Intermediate Similarity NPC285470
0.7579 Intermediate Similarity NPC2785
0.7579 Intermediate Similarity NPC36342
0.7563 Intermediate Similarity NPC269923
0.7563 Intermediate Similarity NPC167323
0.7551 Intermediate Similarity NPC215008
0.7545 Intermediate Similarity NPC100767
0.7544 Intermediate Similarity NPC326664
0.75 Intermediate Similarity NPC139901
0.75 Intermediate Similarity NPC151405
0.75 Intermediate Similarity NPC272260
0.748 Intermediate Similarity NPC316553
0.7477 Intermediate Similarity NPC54647
0.7477 Intermediate Similarity NPC470007
0.7474 Intermediate Similarity NPC245966
0.7456 Intermediate Similarity NPC143768
0.7451 Intermediate Similarity NPC113307
0.744 Intermediate Similarity NPC472682
0.744 Intermediate Similarity NPC472692
0.744 Intermediate Similarity NPC471334
0.7438 Intermediate Similarity NPC85511
0.74 Intermediate Similarity NPC252067
0.7398 Intermediate Similarity NPC474106
0.7398 Intermediate Similarity NPC48992
0.7396 Intermediate Similarity NPC103488
0.7379 Intermediate Similarity NPC58872
0.736 Intermediate Similarity NPC25736
0.7353 Intermediate Similarity NPC153308
0.7317 Intermediate Similarity NPC294050
0.7317 Intermediate Similarity NPC328997
0.7317 Intermediate Similarity NPC470765
0.7315 Intermediate Similarity NPC221825
0.7308 Intermediate Similarity NPC103346
0.7297 Intermediate Similarity NPC471186
0.7295 Intermediate Similarity NPC328107
0.7292 Intermediate Similarity NPC179726
0.7292 Intermediate Similarity NPC9796
0.7288 Intermediate Similarity NPC94425
0.7288 Intermediate Similarity NPC80605
0.7288 Intermediate Similarity NPC222968
0.7288 Intermediate Similarity NPC323440
0.7282 Intermediate Similarity NPC325709
0.7273 Intermediate Similarity NPC329556
0.7258 Intermediate Similarity NPC146239
0.7258 Intermediate Similarity NPC470753
0.7258 Intermediate Similarity NPC473220
0.7252 Intermediate Similarity NPC471974
0.7252 Intermediate Similarity NPC469681
0.7252 Intermediate Similarity NPC469680
0.7248 Intermediate Similarity NPC128248
0.7248 Intermediate Similarity NPC136810
0.7248 Intermediate Similarity NPC133809
0.7245 Intermediate Similarity NPC95868
0.7241 Intermediate Similarity NPC67377
0.7238 Intermediate Similarity NPC475057
0.7236 Intermediate Similarity NPC478108
0.7232 Intermediate Similarity NPC244933
0.7232 Intermediate Similarity NPC85560
0.7217 Intermediate Similarity NPC186128
0.7217 Intermediate Similarity NPC292834
0.7212 Intermediate Similarity NPC67585
0.7212 Intermediate Similarity NPC110420
0.7212 Intermediate Similarity NPC303967
0.72 Intermediate Similarity NPC197581
0.72 Intermediate Similarity NPC39600
0.7188 Intermediate Similarity NPC472656
0.7177 Intermediate Similarity NPC478107
0.7177 Intermediate Similarity NPC470649
0.7172 Intermediate Similarity NPC73978
0.7167 Intermediate Similarity NPC476645
0.7157 Intermediate Similarity NPC164526
0.7155 Intermediate Similarity NPC477475
0.7155 Intermediate Similarity NPC477476
0.7143 Intermediate Similarity NPC475023
0.7143 Intermediate Similarity NPC475059
0.713 Intermediate Similarity NPC226041
0.713 Intermediate Similarity NPC137315
0.7117 Intermediate Similarity NPC274443
0.71 Intermediate Similarity NPC230068
0.7091 Intermediate Similarity NPC225079
0.7087 Intermediate Similarity NPC471832
0.7083 Intermediate Similarity NPC318173
0.7064 Intermediate Similarity NPC145052
0.7063 Intermediate Similarity NPC115797
0.7063 Intermediate Similarity NPC51448
0.7059 Intermediate Similarity NPC123476
0.7059 Intermediate Similarity NPC158157
0.7053 Intermediate Similarity NPC285679
0.7045 Intermediate Similarity NPC118366
0.7034 Intermediate Similarity NPC217111
0.7027 Intermediate Similarity NPC244427
0.7027 Intermediate Similarity NPC222390
0.7018 Intermediate Similarity NPC203732
0.7016 Intermediate Similarity NPC51079
0.7016 Intermediate Similarity NPC318067
0.7 Intermediate Similarity NPC203486
0.7 Intermediate Similarity NPC100039
0.7 Intermediate Similarity NPC329913
0.7 Intermediate Similarity NPC126516
0.6991 Remote Similarity NPC172483
0.6991 Remote Similarity NPC134120
0.6991 Remote Similarity NPC474910
0.6991 Remote Similarity NPC167336
0.6984 Remote Similarity NPC190849
0.6984 Remote Similarity NPC171007
0.6983 Remote Similarity NPC474057
0.6972 Remote Similarity NPC251579
0.6972 Remote Similarity NPC133135
0.6972 Remote Similarity NPC103048
0.6967 Remote Similarity NPC473243
0.696 Remote Similarity NPC79698
0.6957 Remote Similarity NPC192577
0.6947 Remote Similarity NPC74458
0.6939 Remote Similarity NPC3190

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472691 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
0.8687 High Similarity NPD3495 Discontinued
0.8469 Intermediate Similarity NPD7631 Approved
0.8367 Intermediate Similarity NPD7609 Phase 3
0.7959 Intermediate Similarity NPD650 Approved
0.7895 Intermediate Similarity NPD7610 Discontinued
0.7745 Intermediate Similarity NPD1508 Approved
0.7708 Intermediate Similarity NPD942 Approved
0.7524 Intermediate Similarity NPD1843 Approved
0.7456 Intermediate Similarity NPD7094 Approved
0.7456 Intermediate Similarity NPD6858 Approved
0.7373 Intermediate Similarity NPD7009 Phase 2
0.7333 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD2066 Phase 3
0.7281 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1929 Approved
0.7273 Intermediate Similarity NPD1930 Approved
0.7273 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7245 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD7961 Discontinued
0.7179 Intermediate Similarity NPD5951 Approved
0.717 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6330 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD1932 Approved
0.7027 Intermediate Similarity NPD2193 Phase 2
0.7027 Intermediate Similarity NPD2648 Phase 3
0.6967 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6967 Remote Similarity NPD5836 Discontinued
0.6957 Remote Similarity NPD2329 Discontinued
0.6944 Remote Similarity NPD6049 Phase 2
0.6944 Remote Similarity NPD4094 Approved
0.6944 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6923 Remote Similarity NPD506 Clinical (unspecified phase)
0.6911 Remote Similarity NPD4879 Approved
0.6875 Remote Similarity NPD2196 Discontinued
0.6829 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4657 Approved
0.6818 Remote Similarity NPD4655 Approved
0.6762 Remote Similarity NPD1087 Approved
0.6759 Remote Similarity NPD1088 Approved
0.6731 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6726 Remote Similarity NPD6024 Approved
0.6726 Remote Similarity NPD2171 Approved
0.6726 Remote Similarity NPD6027 Approved
0.6692 Remote Similarity NPD7008 Discontinued
0.6667 Remote Similarity NPD4878 Approved
0.6667 Remote Similarity NPD7076 Approved
0.6667 Remote Similarity NPD7077 Approved
0.6639 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6636 Remote Similarity NPD1693 Approved
0.6613 Remote Similarity NPD3025 Approved
0.6613 Remote Similarity NPD3024 Approved
0.661 Remote Similarity NPD1317 Discontinued
0.6609 Remote Similarity NPD5909 Discontinued
0.6609 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7713 Phase 3
0.6577 Remote Similarity NPD1989 Approved
0.6574 Remote Similarity NPD1086 Approved
0.6574 Remote Similarity NPD1090 Approved
0.6574 Remote Similarity NPD1089 Approved
0.6565 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6552 Remote Similarity NPD2197 Approved
0.6552 Remote Similarity NPD2192 Approved
0.6552 Remote Similarity NPD1677 Discontinued
0.6549 Remote Similarity NPD7798 Approved
0.6545 Remote Similarity NPD1202 Approved
0.6545 Remote Similarity NPD1563 Approved
0.6538 Remote Similarity NPD7084 Phase 3
0.6538 Remote Similarity NPD3971 Phase 1
0.6535 Remote Similarity NPD3972 Approved
0.6518 Remote Similarity NPD1099 Approved
0.6518 Remote Similarity NPD1100 Approved
0.6508 Remote Similarity NPD3026 Approved
0.6508 Remote Similarity NPD3023 Approved
0.6481 Remote Similarity NPD5346 Phase 2
0.6481 Remote Similarity NPD5347 Phase 2
0.6481 Remote Similarity NPD800 Approved
0.6466 Remote Similarity NPD1237 Approved
0.6465 Remote Similarity NPD4058 Approved
0.6457 Remote Similarity NPD6287 Discontinued
0.6429 Remote Similarity NPD3019 Approved
0.6422 Remote Similarity NPD3672 Approved
0.6422 Remote Similarity NPD3673 Approved
0.6417 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6387 Remote Similarity NPD2182 Approved
0.6383 Remote Similarity NPD7236 Approved
0.6379 Remote Similarity NPD3357 Discontinued
0.6379 Remote Similarity NPD6647 Phase 2
0.6377 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6372 Remote Similarity NPD1566 Phase 3
0.6372 Remote Similarity NPD1565 Approved
0.6372 Remote Similarity NPD1564 Approved
0.6364 Remote Similarity NPD1239 Approved
0.6364 Remote Similarity NPD7055 Discontinued
0.6357 Remote Similarity NPD8166 Discontinued
0.6348 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6339 Remote Similarity NPD688 Clinical (unspecified phase)
0.6325 Remote Similarity NPD164 Approved
0.6321 Remote Similarity NPD4544 Approved
0.6312 Remote Similarity NPD8239 Clinical (unspecified phase)
0.6299 Remote Similarity NPD2932 Approved
0.6299 Remote Similarity NPD2345 Approved
0.6296 Remote Similarity NPD4793 Discontinued
0.6293 Remote Similarity NPD4803 Discontinued
0.629 Remote Similarity NPD3317 Approved
0.6269 Remote Similarity NPD6766 Clinical (unspecified phase)
0.626 Remote Similarity NPD1470 Approved
0.625 Remote Similarity NPD2878 Approved
0.625 Remote Similarity NPD3982 Approved
0.625 Remote Similarity NPD3980 Approved
0.6241 Remote Similarity NPD7003 Approved
0.622 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6214 Remote Similarity NPD227 Approved
0.6214 Remote Similarity NPD225 Approved
0.621 Remote Similarity NPD3867 Phase 2
0.6204 Remote Similarity NPD9257 Approved
0.6204 Remote Similarity NPD9259 Approved
0.6202 Remote Similarity NPD1201 Approved
0.6198 Remote Similarity NPD664 Approved
0.6194 Remote Similarity NPD2754 Discontinued
0.6183 Remote Similarity NPD1876 Approved
0.6172 Remote Similarity NPD4199 Phase 3
0.6164 Remote Similarity NPD7239 Suspended
0.6162 Remote Similarity NPD4691 Approved
0.6154 Remote Similarity NPD813 Approved
0.6154 Remote Similarity NPD9490 Approved
0.6139 Remote Similarity NPD4687 Approved
0.6139 Remote Similarity NPD5733 Approved
0.6124 Remote Similarity NPD3836 Clinical (unspecified phase)
0.6122 Remote Similarity NPD7458 Discontinued
0.6121 Remote Similarity NPD1238 Approved
0.6115 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6107 Remote Similarity NPD3547 Approved
0.6107 Remote Similarity NPD3550 Clinical (unspecified phase)
0.6107 Remote Similarity NPD3549 Approved
0.6103 Remote Similarity NPD7715 Approved
0.6103 Remote Similarity NPD8032 Phase 2
0.6103 Remote Similarity NPD1874 Clinical (unspecified phase)
0.6103 Remote Similarity NPD7714 Approved
0.6098 Remote Similarity NPD2124 Approved
0.609 Remote Similarity NPD2798 Approved
0.608 Remote Similarity NPD2629 Approved
0.6075 Remote Similarity NPD9491 Approved
0.6071 Remote Similarity NPD5404 Approved
0.6071 Remote Similarity NPD5405 Approved
0.6071 Remote Similarity NPD1007 Discontinued
0.6071 Remote Similarity NPD5408 Approved
0.6071 Remote Similarity NPD5406 Approved
0.6066 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6061 Remote Similarity NPD4137 Phase 3
0.6043 Remote Similarity NPD7541 Clinical (unspecified phase)
0.6038 Remote Similarity NPD8028 Phase 2
0.6038 Remote Similarity NPD226 Approved
0.6031 Remote Similarity NPD6637 Approved
0.6029 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6027 Remote Similarity NPD6273 Approved
0.6015 Remote Similarity NPD5653 Discontinued
0.6 Remote Similarity NPD6010 Discontinued
0.6 Remote Similarity NPD4747 Approved
0.5985 Remote Similarity NPD5159 Phase 2
0.5985 Remote Similarity NPD5157 Phase 1
0.5985 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5984 Remote Similarity NPD7679 Phase 2
0.5983 Remote Similarity NPD742 Approved
0.5982 Remote Similarity NPD9258 Approved
0.5982 Remote Similarity NPD9256 Approved
0.597 Remote Similarity NPD4980 Approved
0.597 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5969 Remote Similarity NPD1245 Approved
0.5956 Remote Similarity NPD6966 Discovery
0.5956 Remote Similarity NPD6039 Approved
0.5956 Remote Similarity NPD1190 Approved
0.5954 Remote Similarity NPD7437 Approved
0.5954 Remote Similarity NPD7436 Approved
0.5952 Remote Similarity NPD2508 Discontinued
0.5952 Remote Similarity NPD4766 Approved
0.5952 Remote Similarity NPD1246 Approved
0.5941 Remote Similarity NPD5276 Approved
0.594 Remote Similarity NPD1482 Clinical (unspecified phase)
0.5938 Remote Similarity NPD6065 Approved
0.5938 Remote Similarity NPD5990 Approved
0.5938 Remote Similarity NPD5991 Approved
0.5932 Remote Similarity NPD6354 Discontinued
0.5923 Remote Similarity NPD1727 Approved
0.5922 Remote Similarity NPD9716 Approved
0.5921 Remote Similarity NPD8438 Clinical (unspecified phase)
0.5915 Remote Similarity NPD1471 Phase 3
0.5912 Remote Similarity NPD2846 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5926 Approved
0.5897 Remote Similarity NPD466 Approved
0.5896 Remote Similarity NPD3267 Approved
0.5896 Remote Similarity NPD3266 Approved
0.5896 Remote Similarity NPD3244 Pre-registration
0.5896 Remote Similarity NPD3245 Phase 3
0.5891 Remote Similarity NPD6345 Approved
0.5891 Remote Similarity NPD6343 Approved
0.589 Remote Similarity NPD8165 Discontinued
0.5887 Remote Similarity NPD3644 Approved
0.5887 Remote Similarity NPD3643 Approved
0.5887 Remote Similarity NPD3642 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581595
ZINC  

Physicochemical Properties

Molecular Weight:  568.36
ALogP:  5.4488
MLogP:  5.2
XLogP:  10.079
# Rotatable Bonds:  19
Polar Surface Area:  68.28
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  42

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs