Natural Product: NPC472695

Natural Product ID:  NPC472695
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H42O4
Standard InCHIKey:  HJCFBSALVVXTOF-HNLUCUKESA-N
Standard InCHI:  InChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1
Canonical SMILES:  CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(C[C@@H](C4(C)C)C(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
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 15620238
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 10.6019/CHEMBL1201861
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 15730248
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 20932756
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 23043498

  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 NPC472695 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 NPC472701
1.0 High Similarity NPC472696
1.0 High Similarity NPC472683
0.9899 High Similarity NPC472700
0.9899 High Similarity NPC472699
0.9208 High Similarity NPC475939
0.9208 High Similarity NPC474866
0.9208 High Similarity NPC471829
0.9208 High Similarity NPC472691
0.9 High Similarity NPC472698
0.9 High Similarity NPC472697
0.8462 Intermediate Similarity NPC109514
0.8431 Intermediate Similarity NPC185208
0.8431 Intermediate Similarity NPC219573
0.835 Intermediate Similarity NPC239185
0.8317 Intermediate Similarity NPC59677
0.8288 Intermediate Similarity NPC471481
0.8286 Intermediate Similarity NPC472879
0.8286 Intermediate Similarity NPC476993
0.8269 Intermediate Similarity NPC134882
0.8257 Intermediate Similarity NPC470252
0.8214 Intermediate Similarity NPC234637
0.8214 Intermediate Similarity NPC130591
0.8173 Intermediate Similarity NPC265220
0.8137 Intermediate Similarity NPC188844
0.8137 Intermediate Similarity NPC1682
0.8137 Intermediate Similarity NPC323420
0.812 Intermediate Similarity NPC476234
0.8095 Intermediate Similarity NPC75724
0.8039 Intermediate Similarity NPC284475
0.8036 Intermediate Similarity NPC218855
0.8017 Intermediate Similarity NPC470648
0.8 Intermediate Similarity NPC472693
0.8 Intermediate Similarity NPC472694
0.7981 Intermediate Similarity NPC260233
0.7961 Intermediate Similarity NPC153885
0.7951 Intermediate Similarity NPC472678
0.7941 Intermediate Similarity NPC19256
0.7931 Intermediate Similarity NPC268930
0.7925 Intermediate Similarity NPC49994
0.7921 Intermediate Similarity NPC267262
0.7885 Intermediate Similarity NPC289883
0.7885 Intermediate Similarity NPC238219
0.7881 Intermediate Similarity NPC472679
0.7881 Intermediate Similarity NPC472680
0.7876 Intermediate Similarity NPC280789
0.7864 Intermediate Similarity NPC133461
0.7843 Intermediate Similarity NPC298115
0.7843 Intermediate Similarity NPC113307
0.7822 Intermediate Similarity NPC69057
0.7807 Intermediate Similarity NPC93287
0.7788 Intermediate Similarity NPC155232
0.7778 Intermediate Similarity NPC61651
0.7759 Intermediate Similarity NPC260886
0.7745 Intermediate Similarity NPC157778
0.7739 Intermediate Similarity NPC471721
0.7731 Intermediate Similarity NPC476225
0.7724 Intermediate Similarity NPC48992
0.7672 Intermediate Similarity NPC215419
0.7664 Intermediate Similarity NPC240042
0.7647 Intermediate Similarity NPC43945
0.7642 Intermediate Similarity NPC472880
0.7632 Intermediate Similarity NPC265513
0.7623 Intermediate Similarity NPC472681
0.7619 Intermediate Similarity NPC472682
0.7619 Intermediate Similarity NPC472692
0.7619 Intermediate Similarity NPC475057
0.76 Intermediate Similarity NPC273758
0.7596 Intermediate Similarity NPC173413
0.7596 Intermediate Similarity NPC277277
0.7589 Intermediate Similarity NPC85560
0.7589 Intermediate Similarity NPC244933
0.7586 Intermediate Similarity NPC294458
0.7549 Intermediate Similarity NPC307
0.7549 Intermediate Similarity NPC160339
0.7524 Intermediate Similarity NPC475059
0.7524 Intermediate Similarity NPC475023
0.75 Intermediate Similarity NPC470649
0.75 Intermediate Similarity NPC478107
0.75 Intermediate Similarity NPC418308
0.7475 Intermediate Similarity NPC190567
0.7475 Intermediate Similarity NPC477703
0.7475 Intermediate Similarity NPC164086
0.7429 Intermediate Similarity NPC58872
0.7411 Intermediate Similarity NPC329282
0.74 Intermediate Similarity NPC12936
0.74 Intermediate Similarity NPC145053
0.74 Intermediate Similarity NPC273033
0.7381 Intermediate Similarity NPC316553
0.7374 Intermediate Similarity NPC300205
0.7358 Intermediate Similarity NPC125226
0.7355 Intermediate Similarity NPC202015
0.735 Intermediate Similarity NPC470253
0.7344 Intermediate Similarity NPC471334
0.7339 Intermediate Similarity NPC251579
0.7339 Intermediate Similarity NPC133135
0.7321 Intermediate Similarity NPC247976
0.7317 Intermediate Similarity NPC167323
0.7317 Intermediate Similarity NPC269923
0.73 Intermediate Similarity NPC71664
0.73 Intermediate Similarity NPC285716
0.73 Intermediate Similarity NPC17408
0.7288 Intermediate Similarity NPC326664
0.7281 Intermediate Similarity NPC100767
0.728 Intermediate Similarity NPC478108
0.7273 Intermediate Similarity NPC2785
0.7273 Intermediate Similarity NPC36342
0.7273 Intermediate Similarity NPC285470
0.7255 Intermediate Similarity NPC215008
0.725 Intermediate Similarity NPC469843
0.7222 Intermediate Similarity NPC294050
0.7222 Intermediate Similarity NPC328997
0.7217 Intermediate Similarity NPC112903
0.7209 Intermediate Similarity NPC470278
0.7207 Intermediate Similarity NPC54647
0.7203 Intermediate Similarity NPC143768
0.72 Intermediate Similarity NPC139901
0.72 Intermediate Similarity NPC325740
0.72 Intermediate Similarity NPC85511
0.72 Intermediate Similarity NPC151405
0.72 Intermediate Similarity NPC272260
0.719 Intermediate Similarity NPC94425
0.7176 Intermediate Similarity NPC203486
0.7172 Intermediate Similarity NPC245966
0.7165 Intermediate Similarity NPC146239
0.7143 Intermediate Similarity NPC264728
0.7132 Intermediate Similarity NPC25736
0.713 Intermediate Similarity NPC83409
0.713 Intermediate Similarity NPC185763
0.713 Intermediate Similarity NPC37914
0.7117 Intermediate Similarity NPC120393
0.7115 Intermediate Similarity NPC252067
0.71 Intermediate Similarity NPC103488
0.7099 Intermediate Similarity NPC472656
0.7075 Intermediate Similarity NPC153308
0.7069 Intermediate Similarity NPC470007
0.7063 Intermediate Similarity NPC328107
0.7054 Intermediate Similarity NPC221825
0.7049 Intermediate Similarity NPC323440
0.7049 Intermediate Similarity NPC80605
0.7049 Intermediate Similarity NPC222968
0.7043 Intermediate Similarity NPC471186
0.7037 Intermediate Similarity NPC103346
0.7031 Intermediate Similarity NPC474106
0.7027 Intermediate Similarity NPC469892
0.7027 Intermediate Similarity NPC469890
0.7027 Intermediate Similarity NPC469891
0.7025 Intermediate Similarity NPC9274
0.7018 Intermediate Similarity NPC329556
0.7009 Intermediate Similarity NPC325709
0.7008 Intermediate Similarity NPC79698
0.7 Intermediate Similarity NPC179726
0.7 Intermediate Similarity NPC9796
0.6991 Remote Similarity NPC133809
0.6991 Remote Similarity NPC128248
0.6991 Remote Similarity NPC136810
0.6975 Remote Similarity NPC292834
0.6961 Remote Similarity NPC95868
0.6944 Remote Similarity NPC110420
0.6944 Remote Similarity NPC67585
0.6944 Remote Similarity NPC303967
0.6942 Remote Similarity NPC93181
0.6942 Remote Similarity NPC476357
0.694 Remote Similarity NPC477596
0.6937 Remote Similarity NPC469893
0.6935 Remote Similarity NPC476645
0.6929 Remote Similarity NPC51079
0.6923 Remote Similarity NPC197581
0.6923 Remote Similarity NPC39600
0.6917 Remote Similarity NPC477475
0.6917 Remote Similarity NPC126516
0.6917 Remote Similarity NPC477476
0.6917 Remote Similarity NPC329913
0.6893 Remote Similarity NPC73978
0.6891 Remote Similarity NPC137315
0.6887 Remote Similarity NPC164526
0.6885 Remote Similarity NPC473573
0.6875 Remote Similarity NPC226041
0.687 Remote Similarity NPC274443
0.687 Remote Similarity NPC475138
0.687 Remote Similarity NPC471832
0.6869 Remote Similarity NPC329866
0.6869 Remote Similarity NPC474796
0.6869 Remote Similarity NPC474797
0.6866 Remote Similarity NPC477594
0.686 Remote Similarity NPC67377
0.6855 Remote Similarity NPC318173
0.6846 Remote Similarity NPC51448
0.6846 Remote Similarity NPC115797
0.6842 Remote Similarity NPC144257
0.6842 Remote Similarity NPC225079
0.6833 Remote Similarity NPC186128
0.6829 Remote Similarity NPC158157
0.6827 Remote Similarity NPC230068
0.6822 Remote Similarity NPC470765
0.6818 Remote Similarity NPC72915
0.6814 Remote Similarity NPC145052
0.6812 Remote Similarity NPC475135
0.6812 Remote Similarity NPC473527
0.6803 Remote Similarity NPC274839

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472695 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
0.835 Intermediate Similarity NPD3495 Discontinued
0.8137 Intermediate Similarity NPD7631 Approved
0.8137 Intermediate Similarity NPD1508 Approved
0.8039 Intermediate Similarity NPD7609 Phase 3
0.7931 Intermediate Similarity NPD7610 Discontinued
0.7905 Intermediate Similarity NPD1843 Approved
0.7647 Intermediate Similarity NPD650 Approved
0.7563 Intermediate Similarity NPD7009 Phase 2
0.7521 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7094 Approved
0.75 Intermediate Similarity NPD6858 Approved
0.74 Intermediate Similarity NPD942 Approved
0.7287 Intermediate Similarity NPD7961 Discontinued
0.728 Intermediate Similarity NPD6330 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD2066 Phase 3
0.7034 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD1929 Approved
0.7018 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD1930 Approved
0.7 Intermediate Similarity NPD7077 Approved
0.7 Intermediate Similarity NPD7076 Approved
0.6961 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6942 Remote Similarity NPD5951 Approved
0.6909 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6831 Clinical (unspecified phase)
0.68 Remote Similarity NPD3024 Approved
0.68 Remote Similarity NPD3025 Approved
0.6783 Remote Similarity NPD2196 Discontinued
0.6783 Remote Similarity NPD2648 Phase 3
0.6783 Remote Similarity NPD2193 Phase 2
0.6783 Remote Similarity NPD1932 Approved
0.6746 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6723 Remote Similarity NPD2329 Discontinued
0.6718 Remote Similarity NPD7084 Phase 3
0.67 Remote Similarity NPD4058 Approved
0.6696 Remote Similarity NPD4094 Approved
0.6696 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6696 Remote Similarity NPD1693 Approved
0.6696 Remote Similarity NPD6049 Phase 2
0.6693 Remote Similarity NPD3026 Approved
0.6693 Remote Similarity NPD3023 Approved
0.6667 Remote Similarity NPD506 Clinical (unspecified phase)
0.6614 Remote Similarity NPD5836 Discontinued
0.6614 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6614 Remote Similarity NPD3019 Approved
0.6579 Remote Similarity NPD4655 Approved
0.6579 Remote Similarity NPD4657 Approved
0.6562 Remote Similarity NPD4879 Approved
0.6549 Remote Similarity NPD7236 Approved
0.6541 Remote Similarity NPD7055 Discontinued
0.6535 Remote Similarity NPD4687 Approved
0.6535 Remote Similarity NPD5733 Approved
0.6518 Remote Similarity NPD1088 Approved
0.6514 Remote Similarity NPD1087 Approved
0.6496 Remote Similarity NPD6024 Approved
0.6496 Remote Similarity NPD2171 Approved
0.6496 Remote Similarity NPD6027 Approved
0.6493 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6489 Remote Similarity NPD1876 Approved
0.6484 Remote Similarity NPD2932 Approved
0.6481 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1677 Discontinued
0.6471 Remote Similarity NPD2192 Approved
0.6471 Remote Similarity NPD2197 Approved
0.6444 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6441 Remote Similarity NPD3357 Discontinued
0.6423 Remote Similarity NPD1609 Clinical (unspecified phase)
0.64 Remote Similarity NPD4747 Approved
0.64 Remote Similarity NPD4691 Approved
0.6393 Remote Similarity NPD1317 Discontinued
0.6387 Remote Similarity NPD5909 Discontinued
0.6387 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6348 Remote Similarity NPD1989 Approved
0.6341 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6339 Remote Similarity NPD1086 Approved
0.6339 Remote Similarity NPD1089 Approved
0.6339 Remote Similarity NPD1090 Approved
0.6337 Remote Similarity NPD5276 Approved
0.6336 Remote Similarity NPD4878 Approved
0.6336 Remote Similarity NPD3972 Approved
0.6327 Remote Similarity NPD7239 Suspended
0.6325 Remote Similarity NPD7798 Approved
0.6316 Remote Similarity NPD1202 Approved
0.6316 Remote Similarity NPD1563 Approved
0.6308 Remote Similarity NPD3836 Clinical (unspecified phase)
0.6303 Remote Similarity NPD6647 Phase 2
0.63 Remote Similarity NPD4137 Phase 3
0.6296 Remote Similarity NPD3971 Phase 1
0.6293 Remote Similarity NPD1099 Approved
0.6293 Remote Similarity NPD1100 Approved
0.6277 Remote Similarity NPD8032 Phase 2
0.6277 Remote Similarity NPD7713 Phase 3
0.627 Remote Similarity NPD4766 Approved
0.626 Remote Similarity NPD6287 Discontinued
0.625 Remote Similarity NPD7008 Discontinued
0.625 Remote Similarity NPD5346 Phase 2
0.625 Remote Similarity NPD5347 Phase 2
0.625 Remote Similarity NPD800 Approved
0.625 Remote Similarity NPD1237 Approved
0.6231 Remote Similarity NPD2345 Approved
0.6195 Remote Similarity NPD3672 Approved
0.6195 Remote Similarity NPD3673 Approved
0.6179 Remote Similarity NPD2182 Approved
0.6154 Remote Similarity NPD1564 Approved
0.6154 Remote Similarity NPD1565 Approved
0.6154 Remote Similarity NPD1566 Phase 3
0.6148 Remote Similarity NPD6007 Clinical (unspecified phase)
0.614 Remote Similarity NPD1239 Approved
0.6139 Remote Similarity NPD1673 Approved
0.6134 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6121 Remote Similarity NPD688 Clinical (unspecified phase)
0.6116 Remote Similarity NPD164 Approved
0.6094 Remote Similarity NPD3317 Approved
0.6091 Remote Similarity NPD4544 Approved
0.6084 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6083 Remote Similarity NPD4803 Discontinued
0.6077 Remote Similarity NPD7741 Discontinued
0.6074 Remote Similarity NPD1470 Approved
0.6071 Remote Similarity NPD4793 Discontinued
0.6043 Remote Similarity NPD6663 Approved
0.6033 Remote Similarity NPD5765 Approved
0.6031 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6016 Remote Similarity NPD3867 Phase 2
0.6016 Remote Similarity NPD6685 Approved
0.6015 Remote Similarity NPD1201 Approved
0.6014 Remote Similarity NPD2754 Discontinued
0.6 Remote Similarity NPD7082 Approved
0.6 Remote Similarity NPD664 Approved
0.6 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5985 Remote Similarity NPD5736 Approved
0.5985 Remote Similarity NPD4199 Phase 3
0.5982 Remote Similarity NPD9257 Approved
0.5982 Remote Similarity NPD9259 Approved
0.5981 Remote Similarity NPD227 Approved
0.5981 Remote Similarity NPD225 Approved
0.5974 Remote Similarity NPD8438 Clinical (unspecified phase)
0.5973 Remote Similarity NPD6273 Approved
0.597 Remote Similarity NPD3356 Approved
0.597 Remote Similarity NPD3355 Approved
0.5959 Remote Similarity NPD7259 Approved
0.5959 Remote Similarity NPD8166 Discontinued
0.5959 Remote Similarity NPD7487 Discontinued
0.595 Remote Similarity NPD813 Approved
0.5946 Remote Similarity NPD7478 Approved
0.5946 Remote Similarity NPD8165 Discontinued
0.5935 Remote Similarity NPD7058 Phase 2
0.5935 Remote Similarity NPD7057 Phase 3
0.5929 Remote Similarity NPD1874 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9490 Approved
0.5918 Remote Similarity NPD8239 Clinical (unspecified phase)
0.5918 Remote Similarity NPD7295 Approved
0.5917 Remote Similarity NPD1238 Approved
0.5917 Remote Similarity NPD742 Approved
0.5912 Remote Similarity NPD2798 Approved
0.5909 Remote Similarity NPD1245 Approved
0.5906 Remote Similarity NPD2124 Approved
0.5902 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5891 Remote Similarity NPD2629 Approved
0.5891 Remote Similarity NPD1246 Approved
0.5882 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5878 Remote Similarity NPD5991 Approved
0.5878 Remote Similarity NPD6065 Approved
0.5878 Remote Similarity NPD5990 Approved
0.5873 Remote Similarity NPD4233 Approved
0.5873 Remote Similarity NPD3646 Clinical (unspecified phase)
0.5873 Remote Similarity NPD4234 Approved
0.5862 Remote Similarity NPD1471 Phase 3
0.5862 Remote Similarity NPD1007 Discontinued
0.5857 Remote Similarity NPD5422 Clinical (unspecified phase)
0.5856 Remote Similarity NPD9491 Approved
0.5852 Remote Similarity NPD6637 Approved
0.585 Remote Similarity NPD7003 Approved
0.5847 Remote Similarity NPD4629 Approved
0.5847 Remote Similarity NPD5210 Approved
0.5839 Remote Similarity NPD3245 Phase 3
0.5839 Remote Similarity NPD3244 Pre-registration
0.5839 Remote Similarity NPD5653 Discontinued
0.5833 Remote Similarity NPD6343 Approved
0.5833 Remote Similarity NPD466 Approved
0.5833 Remote Similarity NPD7305 Phase 1
0.5833 Remote Similarity NPD6345 Approved
0.5833 Remote Similarity NPD3299 Clinical (unspecified phase)
0.5828 Remote Similarity NPD7606 Phase 3
0.5818 Remote Similarity NPD226 Approved
0.5816 Remote Similarity NPD7714 Approved
0.5816 Remote Similarity NPD7715 Approved
0.5814 Remote Similarity NPD6010 Discontinued
0.5809 Remote Similarity NPD5159 Phase 2
0.5809 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5809 Remote Similarity NPD3549 Approved
0.5809 Remote Similarity NPD3550 Clinical (unspecified phase)
0.5809 Remote Similarity NPD3547 Approved
0.5809 Remote Similarity NPD5157 Phase 1
0.5802 Remote Similarity NPD7799 Discontinued
0.5797 Remote Similarity NPD4980 Approved
0.5786 Remote Similarity NPD6039 Approved
0.5786 Remote Similarity NPD1190 Approved
0.5778 Remote Similarity NPD5618 Discontinued
0.5776 Remote Similarity NPD9258 Approved
0.5776 Remote Similarity NPD9256 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581599
ZINC  

Physicochemical Properties

Molecular Weight:  502.31
ALogP:  2.3476
MLogP:  4.65
XLogP:  9.611
# Rotatable Bonds:  13
Polar Surface Area:  68.28
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  37

Download Data

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