Natural Product: NPC472678

Natural Product ID:  NPC472678
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H48O4
Standard InCHIKey:  FRWGISBSKMFIAA-AWZDDDOZSA-N
Standard InCHI:  InChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1
Canonical SMILES:  CC(=CC[C@]12[C@@H](CC=C(C)C)[C@]3(C)[C@H](C[C@]4(C1=O)[C@]3([C@]1(C2=O)C(=O)c2ccccc2C([C@@H]1C4)(C)C)O)CC=C(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
NPT83 Cell Line MCF7 Homo sapiens IC50 = 27700 nM Open TG-GATES in vivo data: Hematology
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 20800 nM 17190444
NPT81 Cell Line A549 Homo sapiens IC50 = 19300 nM 20188578
NPT116 Cell Line HL-60 Homo sapiens IC50 = 14000 nM 1965654
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 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 NPC472678 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
0.9917 High Similarity NPC470648
0.8852 High Similarity NPC472698
0.8852 High Similarity NPC472697
0.8594 High Similarity NPC478107
0.8594 High Similarity NPC470649
0.8443 Intermediate Similarity NPC234637
0.8443 Intermediate Similarity NPC130591
0.8438 Intermediate Similarity NPC472681
0.8361 Intermediate Similarity NPC471481
0.8279 Intermediate Similarity NPC218855
0.8268 Intermediate Similarity NPC472679
0.8268 Intermediate Similarity NPC472680
0.8175 Intermediate Similarity NPC268930
0.8134 Intermediate Similarity NPC471334
0.8134 Intermediate Similarity NPC472692
0.8134 Intermediate Similarity NPC472682
0.808 Intermediate Similarity NPC215419
0.8062 Intermediate Similarity NPC476234
0.8016 Intermediate Similarity NPC260886
0.797 Intermediate Similarity NPC48992
0.7951 Intermediate Similarity NPC472683
0.7951 Intermediate Similarity NPC472701
0.7951 Intermediate Similarity NPC472695
0.7951 Intermediate Similarity NPC472696
0.792 Intermediate Similarity NPC93287
0.7917 Intermediate Similarity NPC475939
0.7917 Intermediate Similarity NPC474866
0.7917 Intermediate Similarity NPC472691
0.7917 Intermediate Similarity NPC471829
0.791 Intermediate Similarity NPC316553
0.7869 Intermediate Similarity NPC472699
0.7869 Intermediate Similarity NPC472700
0.7857 Intermediate Similarity NPC294458
0.7836 Intermediate Similarity NPC474106
0.782 Intermediate Similarity NPC472693
0.782 Intermediate Similarity NPC472694
0.7761 Intermediate Similarity NPC294050
0.7761 Intermediate Similarity NPC328997
0.776 Intermediate Similarity NPC265513
0.7727 Intermediate Similarity NPC269923
0.7727 Intermediate Similarity NPC167323
0.7717 Intermediate Similarity NPC471721
0.771 Intermediate Similarity NPC476225
0.7704 Intermediate Similarity NPC146239
0.7698 Intermediate Similarity NPC329913
0.7698 Intermediate Similarity NPC126516
0.7634 Intermediate Similarity NPC476645
0.7626 Intermediate Similarity NPC472656
0.7615 Intermediate Similarity NPC61651
0.7612 Intermediate Similarity NPC85511
0.7612 Intermediate Similarity NPC325740
0.7581 Intermediate Similarity NPC244933
0.7581 Intermediate Similarity NPC85560
0.7571 Intermediate Similarity NPC203486
0.7569 Intermediate Similarity NPC63737
0.7559 Intermediate Similarity NPC280789
0.7556 Intermediate Similarity NPC478108
0.7536 Intermediate Similarity NPC25736
0.7519 Intermediate Similarity NPC274839
0.7517 Intermediate Similarity NPC477275
0.75 Intermediate Similarity NPC144257
0.75 Intermediate Similarity NPC202015
0.75 Intermediate Similarity NPC470765
0.75 Intermediate Similarity NPC470253
0.748 Intermediate Similarity NPC247976
0.7445 Intermediate Similarity NPC470753
0.7445 Intermediate Similarity NPC473220
0.744 Intermediate Similarity NPC100767
0.7431 Intermediate Similarity NPC473440
0.7431 Intermediate Similarity NPC471974
0.7431 Intermediate Similarity NPC469680
0.7431 Intermediate Similarity NPC469681
0.7413 Intermediate Similarity NPC193358
0.741 Intermediate Similarity NPC475138
0.7405 Intermediate Similarity NPC469843
0.7388 Intermediate Similarity NPC472981
0.7379 Intermediate Similarity NPC294330
0.7377 Intermediate Similarity NPC54647
0.7364 Intermediate Similarity NPC143768
0.7361 Intermediate Similarity NPC118366
0.7347 Intermediate Similarity NPC477209
0.7343 Intermediate Similarity NPC477596
0.7343 Intermediate Similarity NPC80035
0.7329 Intermediate Similarity NPC475135
0.7328 Intermediate Similarity NPC9274
0.7324 Intermediate Similarity NPC4242
0.7324 Intermediate Similarity NPC471911
0.7324 Intermediate Similarity NPC48929
0.731 Intermediate Similarity NPC149773
0.731 Intermediate Similarity NPC5014
0.731 Intermediate Similarity NPC23667
0.731 Intermediate Similarity NPC42384
0.731 Intermediate Similarity NPC91887
0.731 Intermediate Similarity NPC114333
0.731 Intermediate Similarity NPC157284
0.731 Intermediate Similarity NPC473779
0.731 Intermediate Similarity NPC477849
0.731 Intermediate Similarity NPC50615
0.731 Intermediate Similarity NPC297797
0.731 Intermediate Similarity NPC289358
0.731 Intermediate Similarity NPC473479
0.731 Intermediate Similarity NPC46242
0.731 Intermediate Similarity NPC165191
0.731 Intermediate Similarity NPC245760
0.731 Intermediate Similarity NPC51531
0.731 Intermediate Similarity NPC469857
0.731 Intermediate Similarity NPC28592
0.7287 Intermediate Similarity NPC292834
0.728 Intermediate Similarity NPC329282
0.7273 Intermediate Similarity NPC477594
0.7267 Intermediate Similarity NPC477208
0.7267 Intermediate Similarity NPC473403
0.7266 Intermediate Similarity NPC115797
0.7266 Intermediate Similarity NPC51448
0.7266 Intermediate Similarity NPC268607
0.7248 Intermediate Similarity NPC145301
0.7248 Intermediate Similarity NPC469375
0.7248 Intermediate Similarity NPC294679
0.7248 Intermediate Similarity NPC8493
0.7248 Intermediate Similarity NPC144247
0.7244 Intermediate Similarity NPC112903
0.7234 Intermediate Similarity NPC72915
0.7234 Intermediate Similarity NPC470278
0.7231 Intermediate Similarity NPC477475
0.7231 Intermediate Similarity NPC477476
0.7226 Intermediate Similarity NPC328107
0.7218 Intermediate Similarity NPC323440
0.7218 Intermediate Similarity NPC222968
0.7218 Intermediate Similarity NPC94425
0.7218 Intermediate Similarity NPC80605
0.7211 Intermediate Similarity NPC473527
0.7211 Intermediate Similarity NPC96421
0.7197 Intermediate Similarity NPC55744
0.7192 Intermediate Similarity NPC13715
0.7188 Intermediate Similarity NPC475006
0.7188 Intermediate Similarity NPC470252
0.7181 Intermediate Similarity NPC471162
0.7177 Intermediate Similarity NPC476993
0.7177 Intermediate Similarity NPC109514
0.7172 Intermediate Similarity NPC7464
0.7172 Intermediate Similarity NPC474311
0.7165 Intermediate Similarity NPC185763
0.7165 Intermediate Similarity NPC83409
0.7165 Intermediate Similarity NPC37914
0.7163 Intermediate Similarity NPC262819
0.7163 Intermediate Similarity NPC471832
0.7154 Intermediate Similarity NPC471189
0.7153 Intermediate Similarity NPC474659
0.7153 Intermediate Similarity NPC23894
0.7152 Intermediate Similarity NPC143685
0.7143 Intermediate Similarity NPC84672
0.7143 Intermediate Similarity NPC78364
0.7143 Intermediate Similarity NPC69424
0.7143 Intermediate Similarity NPC477276
0.7143 Intermediate Similarity NPC176130
0.7143 Intermediate Similarity NPC478162
0.7143 Intermediate Similarity NPC478165
0.7133 Intermediate Similarity NPC469856
0.7133 Intermediate Similarity NPC475552
0.7133 Intermediate Similarity NPC469854
0.7131 Intermediate Similarity NPC219573
0.7131 Intermediate Similarity NPC185208
0.7123 Intermediate Similarity NPC477592
0.7123 Intermediate Similarity NPC36868
0.7121 Intermediate Similarity NPC186933
0.7121 Intermediate Similarity NPC476357
0.7114 Intermediate Similarity NPC471971
0.7114 Intermediate Similarity NPC471972
0.7114 Intermediate Similarity NPC469855
0.7114 Intermediate Similarity NPC30846
0.7113 Intermediate Similarity NPC108129
0.7105 Intermediate Similarity NPC7095
0.7105 Intermediate Similarity NPC112216
0.7105 Intermediate Similarity NPC125033
0.7097 Intermediate Similarity NPC70344
0.7095 Intermediate Similarity NPC472236
0.7095 Intermediate Similarity NPC472235
0.7087 Intermediate Similarity NPC471186
0.7083 Intermediate Similarity NPC477139
0.7075 Intermediate Similarity NPC477593
0.7073 Intermediate Similarity NPC239185
0.7071 Intermediate Similarity NPC171007
0.7071 Intermediate Similarity NPC190849
0.7068 Intermediate Similarity NPC62138
0.7067 Intermediate Similarity NPC53016
0.7067 Intermediate Similarity NPC478264
0.7059 Intermediate Similarity NPC132810
0.7059 Intermediate Similarity NPC133302
0.7059 Intermediate Similarity NPC279442
0.7055 Intermediate Similarity NPC475373
0.7042 Intermediate Similarity NPC276238
0.7042 Intermediate Similarity NPC303910
0.7042 Intermediate Similarity NPC49272
0.704 Intermediate Similarity NPC133809
0.704 Intermediate Similarity NPC128248
0.704 Intermediate Similarity NPC264728
0.704 Intermediate Similarity NPC136810
0.704 Intermediate Similarity NPC225079
0.704 Intermediate Similarity NPC472879
0.7039 Intermediate Similarity NPC471970

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472678 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
0.8468 Intermediate Similarity NPD7610 Discontinued
0.7969 Intermediate Similarity NPD7009 Phase 2
0.781 Intermediate Similarity NPD7961 Discontinued
0.7652 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD7236 Approved
0.7364 Intermediate Similarity NPD6858 Approved
0.7364 Intermediate Similarity NPD7094 Approved
0.7285 Intermediate Similarity NPD7239 Suspended
0.7209 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD3495 Discontinued
0.6994 Remote Similarity NPD7799 Discontinued
0.6992 Remote Similarity NPD5951 Approved
0.6934 Remote Similarity NPD3019 Approved
0.6929 Remote Similarity NPD1930 Approved
0.6929 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6929 Remote Similarity NPD1929 Approved
0.6901 Remote Similarity NPD7084 Phase 3
0.6885 Remote Similarity NPD7631 Approved
0.6885 Remote Similarity NPD1508 Approved
0.6875 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6855 Remote Similarity NPD7058 Phase 2
0.6855 Remote Similarity NPD7057 Phase 3
0.6828 Remote Similarity NPD6663 Approved
0.6825 Remote Similarity NPD2066 Phase 3
0.6812 Remote Similarity NPD2932 Approved
0.6812 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7609 Phase 3
0.6763 Remote Similarity NPD3023 Approved
0.6763 Remote Similarity NPD3026 Approved
0.6763 Remote Similarity NPD4879 Approved
0.6739 Remote Similarity NPD3025 Approved
0.6739 Remote Similarity NPD3024 Approved
0.6736 Remote Similarity NPD7055 Discontinued
0.672 Remote Similarity NPD1843 Approved
0.6719 Remote Similarity NPD1932 Approved
0.671 Remote Similarity NPD6273 Approved
0.6694 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6691 Remote Similarity NPD3317 Approved
0.6667 Remote Similarity NPD2329 Discontinued
0.6667 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1470 Approved
0.6596 Remote Similarity NPD1201 Approved
0.6575 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6575 Remote Similarity NPD7008 Discontinued
0.6573 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6556 Remote Similarity NPD5405 Approved
0.6556 Remote Similarity NPD5408 Approved
0.6556 Remote Similarity NPD5404 Approved
0.6556 Remote Similarity NPD5406 Approved
0.6552 Remote Similarity NPD5736 Approved
0.6549 Remote Similarity NPD4878 Approved
0.6522 Remote Similarity NPD5760 Phase 2
0.6522 Remote Similarity NPD5761 Phase 2
0.6508 Remote Similarity NPD1693 Approved
0.649 Remote Similarity NPD1509 Clinical (unspecified phase)
0.649 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6481 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6475 Remote Similarity NPD650 Approved
0.6474 Remote Similarity NPD7390 Discontinued
0.6454 Remote Similarity NPD4059 Approved
0.6434 Remote Similarity NPD5286 Approved
0.6434 Remote Similarity NPD4696 Approved
0.6434 Remote Similarity NPD5285 Approved
0.6429 Remote Similarity NPD7082 Approved
0.6405 Remote Similarity NPD1471 Phase 3
0.64 Remote Similarity NPD6079 Approved
0.6397 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6393 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6387 Remote Similarity NPD7259 Approved
0.6387 Remote Similarity NPD7003 Approved
0.6387 Remote Similarity NPD8166 Discontinued
0.6385 Remote Similarity NPD5223 Approved
0.6383 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6375 Remote Similarity NPD7458 Discontinued
0.637 Remote Similarity NPD1317 Discontinued
0.637 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6349 Remote Similarity NPD1088 Approved
0.6346 Remote Similarity NPD7295 Approved
0.6345 Remote Similarity NPD1876 Approved
0.6338 Remote Similarity NPD3095 Discontinued
0.6336 Remote Similarity NPD5226 Approved
0.6336 Remote Similarity NPD4633 Approved
0.6336 Remote Similarity NPD5225 Approved
0.6336 Remote Similarity NPD5224 Approved
0.6336 Remote Similarity NPD5211 Phase 2
0.6335 Remote Similarity NPD7028 Phase 2
0.6312 Remote Similarity NPD3091 Approved
0.6306 Remote Similarity NPD3300 Phase 2
0.6304 Remote Similarity NPD7076 Approved
0.6304 Remote Similarity NPD7077 Approved
0.6288 Remote Similarity NPD5175 Approved
0.6288 Remote Similarity NPD5765 Approved
0.6288 Remote Similarity NPD5174 Approved
0.6279 Remote Similarity NPD4755 Approved
0.6269 Remote Similarity NPD6685 Approved
0.6267 Remote Similarity NPD8032 Phase 2
0.6266 Remote Similarity NPD8165 Discontinued
0.625 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD688 Clinical (unspecified phase)
0.625 Remote Similarity NPD4629 Approved
0.625 Remote Similarity NPD5210 Approved
0.6242 Remote Similarity NPD7910 Clinical (unspecified phase)
0.6241 Remote Similarity NPD5141 Approved
0.624 Remote Similarity NPD5328 Approved
0.6226 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6222 Remote Similarity NPD7320 Approved
0.6222 Remote Similarity NPD6881 Approved
0.6222 Remote Similarity NPD6899 Approved
0.6207 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6207 Remote Similarity NPD3972 Approved
0.6207 Remote Similarity NPD7962 Phase 2
0.6204 Remote Similarity NPD8130 Phase 1
0.6202 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6202 Remote Similarity NPD5222 Approved
0.6202 Remote Similarity NPD5221 Approved
0.6198 Remote Similarity NPD4221 Approved
0.6198 Remote Similarity NPD4223 Phase 3
0.6197 Remote Similarity NPD7741 Discontinued
0.6194 Remote Similarity NPD2346 Discontinued
0.619 Remote Similarity NPD1090 Approved
0.619 Remote Similarity NPD1089 Approved
0.619 Remote Similarity NPD1086 Approved
0.6183 Remote Similarity NPD4700 Approved
0.6182 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6179 Remote Similarity NPD5329 Approved
0.6178 Remote Similarity NPD7487 Discontinued
0.6173 Remote Similarity NPD3226 Approved
0.617 Remote Similarity NPD405 Clinical (unspecified phase)
0.6165 Remote Similarity NPD6647 Phase 2
0.6159 Remote Similarity NPD8297 Approved
0.6154 Remote Similarity NPD5173 Approved
0.6149 Remote Similarity NPD4624 Approved
0.6149 Remote Similarity NPD6764 Approved
0.6149 Remote Similarity NPD2798 Approved
0.6149 Remote Similarity NPD6765 Approved
0.6148 Remote Similarity NPD5697 Approved
0.6144 Remote Similarity NPD6353 Approved
0.6143 Remote Similarity NPD4766 Approved
0.6142 Remote Similarity NPD5281 Approved
0.6142 Remote Similarity NPD5284 Approved
0.6138 Remote Similarity NPD3092 Approved
0.6131 Remote Similarity NPD7102 Approved
0.6131 Remote Similarity NPD6883 Approved
0.6131 Remote Similarity NPD7290 Approved
0.6129 Remote Similarity NPD4694 Approved
0.6129 Remote Similarity NPD5280 Approved
0.6129 Remote Similarity NPD5690 Phase 2
0.6122 Remote Similarity NPD7736 Approved
0.6121 Remote Similarity NPD7819 Suspended
0.6119 Remote Similarity NPD5909 Discontinued
0.6119 Remote Similarity NPD1237 Approved
0.6118 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6116 Remote Similarity NPD942 Approved
0.6111 Remote Similarity NPD5346 Phase 2
0.6111 Remote Similarity NPD800 Approved
0.6111 Remote Similarity NPD4199 Phase 3
0.6111 Remote Similarity NPD2345 Approved
0.6111 Remote Similarity NPD5347 Phase 2
0.6103 Remote Similarity NPD6011 Approved
0.6103 Remote Similarity NPD4730 Approved
0.6103 Remote Similarity NPD4729 Approved
0.6098 Remote Similarity NPD4197 Approved
0.6095 Remote Similarity NPD8127 Discontinued
0.6094 Remote Similarity NPD4202 Approved
0.6093 Remote Similarity NPD3764 Approved
0.609 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6649 Approved
0.6087 Remote Similarity NPD6650 Approved
0.6087 Remote Similarity NPD6847 Approved
0.6087 Remote Similarity NPD6617 Approved
0.6087 Remote Similarity NPD6869 Approved
0.6084 Remote Similarity NPD6054 Approved
0.6081 Remote Similarity NPD3094 Phase 2
0.6074 Remote Similarity NPD6675 Approved
0.6074 Remote Similarity NPD6402 Approved
0.6074 Remote Similarity NPD7128 Approved
0.6074 Remote Similarity NPD5739 Approved
0.6071 Remote Similarity NPD6010 Discontinued
0.6065 Remote Similarity NPD7305 Phase 1
0.6065 Remote Similarity NPD2799 Discontinued
0.6062 Remote Similarity NPD7478 Approved
0.6058 Remote Similarity NPD6012 Approved
0.6058 Remote Similarity NPD6014 Approved
0.6058 Remote Similarity NPD6013 Approved
0.6053 Remote Similarity NPD7715 Approved
0.6053 Remote Similarity NPD7714 Approved
0.6045 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6045 Remote Similarity NPD4754 Approved
0.6043 Remote Similarity NPD6882 Approved
0.604 Remote Similarity NPD5740 Clinical (unspecified phase)
0.604 Remote Similarity NPD6085 Phase 2
0.6031 Remote Similarity NPD1565 Approved
0.6031 Remote Similarity NPD1566 Phase 3
0.6031 Remote Similarity NPD1564 Approved
0.6028 Remote Similarity NPD2629 Approved
0.6025 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6016 Remote Similarity NPD1239 Approved
0.6014 Remote Similarity NPD5169 Approved
0.6014 Remote Similarity NPD5249 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581575
ZINC  

Physicochemical Properties

Molecular Weight:  568.36
ALogP:  3.7295
MLogP:  5.2
XLogP:  8.945
# Rotatable Bonds:  16
Polar Surface Area:  71.44
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  42

Download Data

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