Natural Product: NPC472700

Natural Product ID:  NPC472700
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H36O4
Standard InCHIKey:  LKIFHVGNUAWISW-BBPHQLBOSA-N
Standard InCHI:  InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1
Canonical SMILES:  CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)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 19185486
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 20430633
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 26227773
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 10346948
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 22260257

  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 NPC472700 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 NPC472699
0.9899 High Similarity NPC472683
0.9899 High Similarity NPC472701
0.9899 High Similarity NPC472696
0.9899 High Similarity NPC472695
0.9109 High Similarity NPC474866
0.9109 High Similarity NPC472691
0.9109 High Similarity NPC475939
0.9109 High Similarity NPC471829
0.8909 High Similarity NPC472697
0.8909 High Similarity NPC472698
0.8544 High Similarity NPC109514
0.8515 High Similarity NPC185208
0.8515 High Similarity NPC219573
0.8431 Intermediate Similarity NPC239185
0.84 Intermediate Similarity NPC59677
0.8365 Intermediate Similarity NPC472879
0.8365 Intermediate Similarity NPC476993
0.835 Intermediate Similarity NPC134882
0.8333 Intermediate Similarity NPC470252
0.8252 Intermediate Similarity NPC265220
0.8218 Intermediate Similarity NPC188844
0.8218 Intermediate Similarity NPC323420
0.8218 Intermediate Similarity NPC1682
0.8198 Intermediate Similarity NPC471481
0.8173 Intermediate Similarity NPC75724
0.8125 Intermediate Similarity NPC130591
0.8125 Intermediate Similarity NPC234637
0.8119 Intermediate Similarity NPC284475
0.8058 Intermediate Similarity NPC260233
0.8039 Intermediate Similarity NPC153885
0.8034 Intermediate Similarity NPC476234
0.802 Intermediate Similarity NPC19256
0.8 Intermediate Similarity NPC49994
0.8 Intermediate Similarity NPC267262
0.7961 Intermediate Similarity NPC289883
0.7961 Intermediate Similarity NPC238219
0.7946 Intermediate Similarity NPC218855
0.7946 Intermediate Similarity NPC280789
0.7941 Intermediate Similarity NPC133461
0.7934 Intermediate Similarity NPC470648
0.7921 Intermediate Similarity NPC113307
0.7921 Intermediate Similarity NPC298115
0.7917 Intermediate Similarity NPC472693
0.7917 Intermediate Similarity NPC472694
0.79 Intermediate Similarity NPC69057
0.7876 Intermediate Similarity NPC93287
0.7869 Intermediate Similarity NPC472678
0.7864 Intermediate Similarity NPC155232
0.7845 Intermediate Similarity NPC268930
0.7822 Intermediate Similarity NPC157778
0.7807 Intermediate Similarity NPC471721
0.7797 Intermediate Similarity NPC472680
0.7797 Intermediate Similarity NPC472679
0.7739 Intermediate Similarity NPC215419
0.7723 Intermediate Similarity NPC43945
0.7714 Intermediate Similarity NPC472880
0.7699 Intermediate Similarity NPC265513
0.7692 Intermediate Similarity NPC475057
0.7692 Intermediate Similarity NPC61651
0.7677 Intermediate Similarity NPC273758
0.7672 Intermediate Similarity NPC260886
0.767 Intermediate Similarity NPC173413
0.767 Intermediate Similarity NPC277277
0.7658 Intermediate Similarity NPC85560
0.7658 Intermediate Similarity NPC244933
0.7647 Intermediate Similarity NPC476225
0.7642 Intermediate Similarity NPC48992
0.7624 Intermediate Similarity NPC307
0.7624 Intermediate Similarity NPC160339
0.7596 Intermediate Similarity NPC475059
0.7596 Intermediate Similarity NPC475023
0.7573 Intermediate Similarity NPC418308
0.757 Intermediate Similarity NPC240042
0.7551 Intermediate Similarity NPC477703
0.7551 Intermediate Similarity NPC190567
0.7551 Intermediate Similarity NPC164086
0.7541 Intermediate Similarity NPC472681
0.754 Intermediate Similarity NPC472692
0.754 Intermediate Similarity NPC472682
0.75 Intermediate Similarity NPC294458
0.75 Intermediate Similarity NPC58872
0.7477 Intermediate Similarity NPC329282
0.7475 Intermediate Similarity NPC12936
0.7475 Intermediate Similarity NPC145053
0.7475 Intermediate Similarity NPC273033
0.7449 Intermediate Similarity NPC300205
0.7429 Intermediate Similarity NPC125226
0.7419 Intermediate Similarity NPC470649
0.7419 Intermediate Similarity NPC478107
0.7417 Intermediate Similarity NPC202015
0.7414 Intermediate Similarity NPC470253
0.7407 Intermediate Similarity NPC251579
0.7407 Intermediate Similarity NPC133135
0.7387 Intermediate Similarity NPC247976
0.7377 Intermediate Similarity NPC167323
0.7377 Intermediate Similarity NPC269923
0.7374 Intermediate Similarity NPC285716
0.7374 Intermediate Similarity NPC71664
0.7374 Intermediate Similarity NPC17408
0.735 Intermediate Similarity NPC326664
0.7347 Intermediate Similarity NPC285470
0.7347 Intermediate Similarity NPC2785
0.7347 Intermediate Similarity NPC36342
0.7345 Intermediate Similarity NPC100767
0.7327 Intermediate Similarity NPC215008
0.7311 Intermediate Similarity NPC469843
0.7302 Intermediate Similarity NPC316553
0.7281 Intermediate Similarity NPC112903
0.7273 Intermediate Similarity NPC272260
0.7273 Intermediate Similarity NPC54647
0.7273 Intermediate Similarity NPC139901
0.7273 Intermediate Similarity NPC151405
0.7266 Intermediate Similarity NPC471334
0.7265 Intermediate Similarity NPC143768
0.7258 Intermediate Similarity NPC85511
0.7245 Intermediate Similarity NPC245966
0.7207 Intermediate Similarity NPC264728
0.72 Intermediate Similarity NPC478108
0.7193 Intermediate Similarity NPC83409
0.7193 Intermediate Similarity NPC185763
0.7193 Intermediate Similarity NPC37914
0.7184 Intermediate Similarity NPC252067
0.7182 Intermediate Similarity NPC120393
0.7172 Intermediate Similarity NPC103488
0.7143 Intermediate Similarity NPC294050
0.7143 Intermediate Similarity NPC328997
0.7143 Intermediate Similarity NPC153308
0.7132 Intermediate Similarity NPC470278
0.713 Intermediate Similarity NPC470007
0.712 Intermediate Similarity NPC325740
0.7117 Intermediate Similarity NPC221825
0.7107 Intermediate Similarity NPC323440
0.7107 Intermediate Similarity NPC94425
0.7107 Intermediate Similarity NPC80605
0.7107 Intermediate Similarity NPC222968
0.7105 Intermediate Similarity NPC471186
0.7103 Intermediate Similarity NPC103346
0.7099 Intermediate Similarity NPC203486
0.7091 Intermediate Similarity NPC469891
0.7091 Intermediate Similarity NPC469890
0.7091 Intermediate Similarity NPC469892
0.7087 Intermediate Similarity NPC146239
0.7087 Intermediate Similarity NPC474106
0.7083 Intermediate Similarity NPC9274
0.708 Intermediate Similarity NPC329556
0.7075 Intermediate Similarity NPC325709
0.7071 Intermediate Similarity NPC9796
0.7071 Intermediate Similarity NPC179726
0.7063 Intermediate Similarity NPC79698
0.7054 Intermediate Similarity NPC133809
0.7054 Intermediate Similarity NPC136810
0.7054 Intermediate Similarity NPC25736
0.7054 Intermediate Similarity NPC128248
0.7034 Intermediate Similarity NPC292834
0.703 Intermediate Similarity NPC95868
0.7023 Intermediate Similarity NPC472656
0.7009 Intermediate Similarity NPC303967
0.7009 Intermediate Similarity NPC67585
0.7009 Intermediate Similarity NPC110420
0.7 Intermediate Similarity NPC476357
0.7 Intermediate Similarity NPC469893
0.7 Intermediate Similarity NPC93181
0.6992 Remote Similarity NPC476645
0.6992 Remote Similarity NPC477596
0.699 Remote Similarity NPC39600
0.699 Remote Similarity NPC197581
0.6984 Remote Similarity NPC328107
0.6984 Remote Similarity NPC51079
0.697 Remote Similarity NPC126516
0.697 Remote Similarity NPC329913
0.6961 Remote Similarity NPC73978
0.6952 Remote Similarity NPC164526
0.6949 Remote Similarity NPC137315
0.6939 Remote Similarity NPC474796
0.6939 Remote Similarity NPC474797
0.6939 Remote Similarity NPC329866
0.6937 Remote Similarity NPC226041
0.693 Remote Similarity NPC274443
0.6917 Remote Similarity NPC67377
0.6917 Remote Similarity NPC477594
0.6911 Remote Similarity NPC318173
0.6903 Remote Similarity NPC225079
0.6899 Remote Similarity NPC115797
0.6899 Remote Similarity NPC51448
0.6893 Remote Similarity NPC230068
0.6891 Remote Similarity NPC186128
0.6885 Remote Similarity NPC158157
0.6875 Remote Similarity NPC145052
0.687 Remote Similarity NPC72915
0.686 Remote Similarity NPC217111
0.686 Remote Similarity NPC274839
0.6857 Remote Similarity NPC123476
0.6842 Remote Similarity NPC320891
0.6842 Remote Similarity NPC244427
0.6842 Remote Similarity NPC48929
0.6842 Remote Similarity NPC222390
0.6838 Remote Similarity NPC249811
0.6838 Remote Similarity NPC203732
0.6837 Remote Similarity NPC285679

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472700 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
0.8431 Intermediate Similarity NPD3495 Discontinued
0.8218 Intermediate Similarity NPD1508 Approved
0.8218 Intermediate Similarity NPD7631 Approved
0.8119 Intermediate Similarity NPD7609 Phase 3
0.8 Intermediate Similarity NPD7610 Discontinued
0.7981 Intermediate Similarity NPD1843 Approved
0.7723 Intermediate Similarity NPD650 Approved
0.7627 Intermediate Similarity NPD7009 Phase 2
0.7583 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD7094 Approved
0.7565 Intermediate Similarity NPD6858 Approved
0.7475 Intermediate Similarity NPD942 Approved
0.7339 Intermediate Similarity NPD6330 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD7961 Discontinued
0.7117 Intermediate Similarity NPD2066 Phase 3
0.7094 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD1930 Approved
0.708 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD1929 Approved
0.7059 Intermediate Similarity NPD7076 Approved
0.7059 Intermediate Similarity NPD7077 Approved
0.703 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5951 Approved
0.6972 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6855 Remote Similarity NPD3025 Approved
0.6855 Remote Similarity NPD3024 Approved
0.6842 Remote Similarity NPD2648 Phase 3
0.6842 Remote Similarity NPD2196 Discontinued
0.6842 Remote Similarity NPD2193 Phase 2
0.6842 Remote Similarity NPD1932 Approved
0.68 Remote Similarity NPD3412 Clinical (unspecified phase)
0.678 Remote Similarity NPD2329 Discontinued
0.6769 Remote Similarity NPD7084 Phase 3
0.6768 Remote Similarity NPD4058 Approved
0.6757 Remote Similarity NPD4094 Approved
0.6757 Remote Similarity NPD1693 Approved
0.6757 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6757 Remote Similarity NPD6049 Phase 2
0.6746 Remote Similarity NPD3026 Approved
0.6746 Remote Similarity NPD3023 Approved
0.6729 Remote Similarity NPD506 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3019 Approved
0.6667 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5836 Discontinued
0.6637 Remote Similarity NPD4657 Approved
0.6637 Remote Similarity NPD4655 Approved
0.6614 Remote Similarity NPD4879 Approved
0.66 Remote Similarity NPD4687 Approved
0.66 Remote Similarity NPD5733 Approved
0.6596 Remote Similarity NPD7236 Approved
0.6591 Remote Similarity NPD7055 Discontinued
0.6577 Remote Similarity NPD1088 Approved
0.6574 Remote Similarity NPD1087 Approved
0.6552 Remote Similarity NPD2171 Approved
0.6552 Remote Similarity NPD6027 Approved
0.6552 Remote Similarity NPD6024 Approved
0.6542 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6541 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1876 Approved
0.6535 Remote Similarity NPD2932 Approved
0.6525 Remote Similarity NPD2192 Approved
0.6525 Remote Similarity NPD1677 Discontinued
0.6525 Remote Similarity NPD2197 Approved
0.6496 Remote Similarity NPD3357 Discontinued
0.6493 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6475 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6465 Remote Similarity NPD4747 Approved
0.6465 Remote Similarity NPD4691 Approved
0.6446 Remote Similarity NPD1317 Discontinued
0.6441 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5909 Discontinued
0.6404 Remote Similarity NPD1989 Approved
0.64 Remote Similarity NPD5276 Approved
0.6396 Remote Similarity NPD1086 Approved
0.6396 Remote Similarity NPD1089 Approved
0.6396 Remote Similarity NPD1090 Approved
0.6393 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6385 Remote Similarity NPD3972 Approved
0.6385 Remote Similarity NPD4878 Approved
0.6372 Remote Similarity NPD1202 Approved
0.6372 Remote Similarity NPD1563 Approved
0.637 Remote Similarity NPD7239 Suspended
0.6364 Remote Similarity NPD4137 Phase 3
0.6357 Remote Similarity NPD3836 Clinical (unspecified phase)
0.6356 Remote Similarity NPD6647 Phase 2
0.6355 Remote Similarity NPD3971 Phase 1
0.6348 Remote Similarity NPD1100 Approved
0.6348 Remote Similarity NPD1099 Approved
0.632 Remote Similarity NPD4766 Approved
0.6308 Remote Similarity NPD6287 Discontinued
0.6306 Remote Similarity NPD5346 Phase 2
0.6306 Remote Similarity NPD800 Approved
0.6306 Remote Similarity NPD5347 Phase 2
0.6303 Remote Similarity NPD1237 Approved
0.6296 Remote Similarity NPD7008 Discontinued
0.6279 Remote Similarity NPD2345 Approved
0.625 Remote Similarity NPD3672 Approved
0.625 Remote Similarity NPD3673 Approved
0.6239 Remote Similarity NPD7798 Approved
0.623 Remote Similarity NPD2182 Approved
0.6207 Remote Similarity NPD1564 Approved
0.6207 Remote Similarity NPD1565 Approved
0.6207 Remote Similarity NPD1566 Phase 3
0.6204 Remote Similarity NPD7713 Phase 3
0.6204 Remote Similarity NPD8032 Phase 2
0.62 Remote Similarity NPD1673 Approved
0.6195 Remote Similarity NPD1239 Approved
0.6194 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6186 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6174 Remote Similarity NPD688 Clinical (unspecified phase)
0.6167 Remote Similarity NPD164 Approved
0.6147 Remote Similarity NPD4544 Approved
0.6142 Remote Similarity NPD3317 Approved
0.6134 Remote Similarity NPD4803 Discontinued
0.6126 Remote Similarity NPD4793 Discontinued
0.6119 Remote Similarity NPD1470 Approved
0.6087 Remote Similarity NPD6663 Approved
0.6083 Remote Similarity NPD5765 Approved
0.6077 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6066 Remote Similarity NPD6685 Approved
0.6063 Remote Similarity NPD3867 Phase 2
0.6061 Remote Similarity NPD1201 Approved
0.6058 Remote Similarity NPD2754 Discontinued
0.6055 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6048 Remote Similarity NPD664 Approved
0.6042 Remote Similarity NPD7082 Approved
0.6038 Remote Similarity NPD225 Approved
0.6038 Remote Similarity NPD227 Approved
0.6036 Remote Similarity NPD9257 Approved
0.6036 Remote Similarity NPD9259 Approved
0.6031 Remote Similarity NPD4199 Phase 3
0.6029 Remote Similarity NPD5736 Approved
0.6015 Remote Similarity NPD3356 Approved
0.6015 Remote Similarity NPD3355 Approved
0.6014 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6014 Remote Similarity NPD6273 Approved
0.6 Remote Similarity NPD7741 Discontinued
0.6 Remote Similarity NPD813 Approved
0.6 Remote Similarity NPD7259 Approved
0.6 Remote Similarity NPD7487 Discontinued
0.5986 Remote Similarity NPD7478 Approved
0.5981 Remote Similarity NPD9490 Approved
0.5974 Remote Similarity NPD7057 Phase 3
0.5974 Remote Similarity NPD7058 Phase 2
0.5971 Remote Similarity NPD1874 Clinical (unspecified phase)
0.5966 Remote Similarity NPD1238 Approved
0.5966 Remote Similarity NPD742 Approved
0.5959 Remote Similarity NPD7295 Approved
0.5956 Remote Similarity NPD2798 Approved
0.5954 Remote Similarity NPD1245 Approved
0.5952 Remote Similarity NPD2124 Approved
0.595 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5941 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5938 Remote Similarity NPD2629 Approved
0.5938 Remote Similarity NPD1246 Approved
0.5923 Remote Similarity NPD5990 Approved
0.5923 Remote Similarity NPD5991 Approved
0.5923 Remote Similarity NPD6065 Approved
0.592 Remote Similarity NPD4234 Approved
0.592 Remote Similarity NPD3646 Clinical (unspecified phase)
0.592 Remote Similarity NPD4233 Approved
0.5913 Remote Similarity NPD1007 Discontinued
0.5909 Remote Similarity NPD9491 Approved
0.5909 Remote Similarity NPD8438 Clinical (unspecified phase)
0.5903 Remote Similarity NPD1471 Phase 3
0.5899 Remote Similarity NPD5422 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5210 Approved
0.5897 Remote Similarity NPD4629 Approved
0.5896 Remote Similarity NPD6637 Approved
0.589 Remote Similarity NPD7003 Approved
0.589 Remote Similarity NPD8166 Discontinued
0.5882 Remote Similarity NPD3245 Phase 3
0.5882 Remote Similarity NPD466 Approved
0.5882 Remote Similarity NPD5653 Discontinued
0.5882 Remote Similarity NPD3244 Pre-registration
0.5878 Remote Similarity NPD6345 Approved
0.5878 Remote Similarity NPD8165 Discontinued
0.5878 Remote Similarity NPD6343 Approved
0.5874 Remote Similarity NPD7305 Phase 1
0.5874 Remote Similarity NPD3299 Clinical (unspecified phase)
0.5872 Remote Similarity NPD226 Approved
0.5867 Remote Similarity NPD7606 Phase 3
0.5859 Remote Similarity NPD6010 Discontinued
0.5852 Remote Similarity NPD3549 Approved
0.5852 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5852 Remote Similarity NPD5159 Phase 2
0.5852 Remote Similarity NPD3547 Approved
0.5852 Remote Similarity NPD3550 Clinical (unspecified phase)
0.5852 Remote Similarity NPD5157 Phase 1
0.585 Remote Similarity NPD8239 Clinical (unspecified phase)
0.5839 Remote Similarity NPD4980 Approved
0.5827 Remote Similarity NPD1190 Approved
0.5827 Remote Similarity NPD6039 Approved
0.5826 Remote Similarity NPD9258 Approved
0.5826 Remote Similarity NPD9256 Approved
0.5821 Remote Similarity NPD5618 Discontinued
0.5818 Remote Similarity NPD4221 Approved
0.5818 Remote Similarity NPD4223 Phase 3
0.5814 Remote Similarity NPD2508 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581604
ZINC  

Physicochemical Properties

Molecular Weight:  460.26
ALogP:  1.6126
MLogP:  4.32
XLogP:  8.026
# Rotatable Bonds:  10
Polar Surface Area:  68.28
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  34

Download Data

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