Natural Product: NPC234637

Natural Product ID:  NPC234637
Common Name:   Clusianone
IUPAC Name:  
Synonyms:   Clusianone
Molecular Formula:   C33H42O4
Standard InCHIKey:  JXKKYQPCNJMAHZ-BJEYHHSBSA-N
Standard InCHI:  InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m1/s1
Canonical SMILES:  CC(=CC[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)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
NPO33514 garcinia assigu Species Clusiaceae Eukaryota PMID[12608850]
NPO30436 Rheedia edulis Species Clusiaceae Eukaryota Seeds PMID[21028890]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 17.4 % 12608850
NPT2 Others Unspecified Activity = 53.7 % 12608850
NPT2 Others Unspecified Activity = 87.7 % 12608850
NPT2 Others Unspecified Activity = 100 % 12608850
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 12608850
NPT80 Cell Line Raji Homo sapiens Activity > 80 % 12608850
NPT1 Others Radical scavenging activity IC50 > 100000 nM 12608850

  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 NPC234637 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 NPC130591
0.9905 High Similarity NPC471481
0.981 High Similarity NPC218855
0.9266 High Similarity NPC294458
0.9107 High Similarity NPC268930
0.8929 High Similarity NPC260886
0.886 High Similarity NPC472698
0.886 High Similarity NPC472697
0.8839 High Similarity NPC215419
0.8772 High Similarity NPC61651
0.8762 High Similarity NPC54647
0.875 High Similarity NPC316553
0.8707 High Similarity NPC476225
0.8661 High Similarity NPC93287
0.8632 High Similarity NPC476234
0.8607 High Similarity NPC25736
0.8583 High Similarity NPC328997
0.8583 High Similarity NPC294050
0.8547 High Similarity NPC472679
0.8547 High Similarity NPC472680
0.8519 High Similarity NPC472691
0.8519 High Similarity NPC471829
0.8519 High Similarity NPC475939
0.8519 High Similarity NPC474866
0.8512 High Similarity NPC470648
0.8512 High Similarity NPC146239
0.85 High Similarity NPC478108
0.8496 Intermediate Similarity NPC477476
0.8496 Intermediate Similarity NPC477475
0.8496 Intermediate Similarity NPC143768
0.8482 Intermediate Similarity NPC265513
0.8443 Intermediate Similarity NPC472678
0.8421 Intermediate Similarity NPC471721
0.8417 Intermediate Similarity NPC325740
0.8417 Intermediate Similarity NPC472681
0.8362 Intermediate Similarity NPC469843
0.8349 Intermediate Similarity NPC247976
0.8333 Intermediate Similarity NPC470253
0.8306 Intermediate Similarity NPC471832
0.8291 Intermediate Similarity NPC222968
0.8291 Intermediate Similarity NPC80605
0.8291 Intermediate Similarity NPC323440
0.8288 Intermediate Similarity NPC100767
0.8273 Intermediate Similarity NPC329282
0.8264 Intermediate Similarity NPC328107
0.8246 Intermediate Similarity NPC280789
0.8246 Intermediate Similarity NPC292834
0.824 Intermediate Similarity NPC472682
0.824 Intermediate Similarity NPC472692
0.824 Intermediate Similarity NPC471334
0.8224 Intermediate Similarity NPC240042
0.8214 Intermediate Similarity NPC472683
0.8214 Intermediate Similarity NPC472696
0.8214 Intermediate Similarity NPC472701
0.8214 Intermediate Similarity NPC472695
0.8197 Intermediate Similarity NPC472694
0.8197 Intermediate Similarity NPC472693
0.8165 Intermediate Similarity NPC109514
0.8151 Intermediate Similarity NPC202015
0.813 Intermediate Similarity NPC478107
0.813 Intermediate Similarity NPC470649
0.8125 Intermediate Similarity NPC472700
0.8125 Intermediate Similarity NPC85560
0.8125 Intermediate Similarity NPC244933
0.8125 Intermediate Similarity NPC472699
0.811 Intermediate Similarity NPC144257
0.8099 Intermediate Similarity NPC269923
0.8099 Intermediate Similarity NPC167323
0.8077 Intermediate Similarity NPC118366
0.8067 Intermediate Similarity NPC318173
0.8065 Intermediate Similarity NPC474106
0.8056 Intermediate Similarity NPC239185
0.8018 Intermediate Similarity NPC274443
0.8015 Intermediate Similarity NPC289358
0.8015 Intermediate Similarity NPC28592
0.8015 Intermediate Similarity NPC477849
0.8015 Intermediate Similarity NPC42384
0.8015 Intermediate Similarity NPC50615
0.8015 Intermediate Similarity NPC5014
0.8015 Intermediate Similarity NPC149773
0.8015 Intermediate Similarity NPC114333
0.8015 Intermediate Similarity NPC469857
0.8015 Intermediate Similarity NPC91887
0.8015 Intermediate Similarity NPC473479
0.8015 Intermediate Similarity NPC51531
0.8015 Intermediate Similarity NPC157284
0.8015 Intermediate Similarity NPC473779
0.8015 Intermediate Similarity NPC245760
0.8015 Intermediate Similarity NPC23667
0.8015 Intermediate Similarity NPC165191
0.8015 Intermediate Similarity NPC46242
0.8015 Intermediate Similarity NPC297797
0.7982 Intermediate Similarity NPC134882
0.7967 Intermediate Similarity NPC318067
0.7967 Intermediate Similarity NPC85511
0.7955 Intermediate Similarity NPC294330
0.7949 Intermediate Similarity NPC326664
0.7934 Intermediate Similarity NPC474222
0.7934 Intermediate Similarity NPC475827
0.7934 Intermediate Similarity NPC475804
0.7934 Intermediate Similarity NPC474223
0.7928 Intermediate Similarity NPC244427
0.7928 Intermediate Similarity NPC222390
0.792 Intermediate Similarity NPC48992
0.7895 Intermediate Similarity NPC473527
0.789 Intermediate Similarity NPC265220
0.7886 Intermediate Similarity NPC474254
0.7886 Intermediate Similarity NPC474159
0.7876 Intermediate Similarity NPC172483
0.7876 Intermediate Similarity NPC134120
0.7863 Intermediate Similarity NPC7464
0.7857 Intermediate Similarity NPC329556
0.785 Intermediate Similarity NPC59677
0.785 Intermediate Similarity NPC188844
0.785 Intermediate Similarity NPC1682
0.7838 Intermediate Similarity NPC476993
0.7833 Intermediate Similarity NPC94425
0.7826 Intermediate Similarity NPC470252
0.7818 Intermediate Similarity NPC75724
0.781 Intermediate Similarity NPC477704
0.781 Intermediate Similarity NPC477693
0.7798 Intermediate Similarity NPC219573
0.7798 Intermediate Similarity NPC185208
0.7778 Intermediate Similarity NPC30846
0.7778 Intermediate Similarity NPC471971
0.7778 Intermediate Similarity NPC469855
0.7778 Intermediate Similarity NPC471972
0.7778 Intermediate Similarity NPC186128
0.7757 Intermediate Similarity NPC284475
0.7739 Intermediate Similarity NPC470007
0.7724 Intermediate Similarity NPC472981
0.7719 Intermediate Similarity NPC471186
0.7717 Intermediate Similarity NPC268607
0.7706 Intermediate Similarity NPC260233
0.7705 Intermediate Similarity NPC204784
0.7705 Intermediate Similarity NPC476645
0.7692 Intermediate Similarity NPC474057
0.7685 Intermediate Similarity NPC323420
0.7685 Intermediate Similarity NPC153885
0.7679 Intermediate Similarity NPC264728
0.7679 Intermediate Similarity NPC225079
0.7679 Intermediate Similarity NPC133809
0.7679 Intermediate Similarity NPC128248
0.7679 Intermediate Similarity NPC136810
0.7664 Intermediate Similarity NPC8493
0.7664 Intermediate Similarity NPC469854
0.7664 Intermediate Similarity NPC145301
0.7664 Intermediate Similarity NPC294679
0.7664 Intermediate Similarity NPC469375
0.7664 Intermediate Similarity NPC144247
0.7664 Intermediate Similarity NPC469856
0.7658 Intermediate Similarity NPC49994
0.7658 Intermediate Similarity NPC476120
0.7619 Intermediate Similarity NPC295664
0.7615 Intermediate Similarity NPC34243
0.7615 Intermediate Similarity NPC238219
0.7612 Intermediate Similarity NPC469681
0.7612 Intermediate Similarity NPC469680
0.7612 Intermediate Similarity NPC471974
0.7603 Intermediate Similarity NPC158157
0.7593 Intermediate Similarity NPC133461
0.7589 Intermediate Similarity NPC476042
0.7578 Intermediate Similarity NPC115797
0.7578 Intermediate Similarity NPC51448
0.7568 Intermediate Similarity NPC278228
0.7568 Intermediate Similarity NPC156021
0.7554 Intermediate Similarity NPC471970
0.7542 Intermediate Similarity NPC137315
0.754 Intermediate Similarity NPC51079
0.7523 Intermediate Similarity NPC155232
0.75 Intermediate Similarity NPC145052
0.75 Intermediate Similarity NPC120393
0.7481 Intermediate Similarity NPC17083
0.7477 Intermediate Similarity NPC157778
0.7463 Intermediate Similarity NPC193358
0.7463 Intermediate Similarity NPC474311
0.7462 Intermediate Similarity NPC117899
0.746 Intermediate Similarity NPC65627
0.7447 Intermediate Similarity NPC46549
0.7447 Intermediate Similarity NPC264229
0.7447 Intermediate Similarity NPC132810
0.7444 Intermediate Similarity NPC475088
0.7442 Intermediate Similarity NPC478165
0.7442 Intermediate Similarity NPC478162
0.7442 Intermediate Similarity NPC72667
0.7442 Intermediate Similarity NPC471530
0.7438 Intermediate Similarity NPC93181
0.7438 Intermediate Similarity NPC217111
0.7436 Intermediate Similarity NPC112903
0.7436 Intermediate Similarity NPC203732
0.7422 Intermediate Similarity NPC470765
0.7411 Intermediate Similarity NPC469891
0.7411 Intermediate Similarity NPC469892
0.7411 Intermediate Similarity NPC469890
0.7394 Intermediate Similarity NPC237441
0.7385 Intermediate Similarity NPC193203
0.7383 Intermediate Similarity NPC69057
0.7383 Intermediate Similarity NPC43945
0.7373 Intermediate Similarity NPC192577
0.7373 Intermediate Similarity NPC475006

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC234637 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
0.8056 Intermediate Similarity NPD3495 Discontinued
0.8 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7983 Intermediate Similarity NPD7610 Discontinued
0.7917 Intermediate Similarity NPD7009 Phase 2
0.7857 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD1930 Approved
0.7857 Intermediate Similarity NPD1929 Approved
0.785 Intermediate Similarity NPD7631 Approved
0.7778 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7757 Intermediate Similarity NPD7609 Phase 3
0.7748 Intermediate Similarity NPD2066 Phase 3
0.7672 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7611 Intermediate Similarity NPD1932 Approved
0.7583 Intermediate Similarity NPD5951 Approved
0.7521 Intermediate Similarity NPD2329 Discontinued
0.744 Intermediate Similarity NPD4879 Approved
0.744 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD6858 Approved
0.7417 Intermediate Similarity NPD7094 Approved
0.7383 Intermediate Similarity NPD650 Approved
0.736 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7348 Intermediate Similarity NPD7961 Discontinued
0.7207 Intermediate Similarity NPD1088 Approved
0.7188 Intermediate Similarity NPD4878 Approved
0.7167 Intermediate Similarity NPD1317 Discontinued
0.7087 Intermediate Similarity NPD2932 Approved
0.708 Intermediate Similarity NPD1693 Approved
0.7054 Intermediate Similarity NPD1508 Approved
0.7049 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5909 Discontinued
0.7027 Intermediate Similarity NPD1089 Approved
0.7027 Intermediate Similarity NPD1090 Approved
0.7027 Intermediate Similarity NPD1086 Approved
0.7023 Intermediate Similarity NPD1470 Approved
0.6981 Remote Similarity NPD942 Approved
0.6977 Remote Similarity NPD1201 Approved
0.6953 Remote Similarity NPD3019 Approved
0.694 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5347 Phase 2
0.6937 Remote Similarity NPD800 Approved
0.6937 Remote Similarity NPD5346 Phase 2
0.693 Remote Similarity NPD688 Clinical (unspecified phase)
0.6891 Remote Similarity NPD1237 Approved
0.6875 Remote Similarity NPD4196 Clinical (unspecified phase)
0.687 Remote Similarity NPD1843 Approved
0.6853 Remote Similarity NPD7236 Approved
0.6842 Remote Similarity NPD2798 Approved
0.6825 Remote Similarity NPD3317 Approved
0.6822 Remote Similarity NPD2345 Approved
0.6815 Remote Similarity NPD7008 Discontinued
0.6814 Remote Similarity NPD1239 Approved
0.681 Remote Similarity NPD1565 Approved
0.681 Remote Similarity NPD1566 Phase 3
0.681 Remote Similarity NPD1564 Approved
0.6807 Remote Similarity NPD6647 Phase 2
0.68 Remote Similarity NPD6010 Discontinued
0.6794 Remote Similarity NPD3972 Approved
0.6791 Remote Similarity NPD7084 Phase 3
0.6772 Remote Similarity NPD405 Clinical (unspecified phase)
0.6769 Remote Similarity NPD3023 Approved
0.6769 Remote Similarity NPD3026 Approved
0.6765 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6757 Remote Similarity NPD1087 Approved
0.6757 Remote Similarity NPD4793 Discontinued
0.6744 Remote Similarity NPD3025 Approved
0.6744 Remote Similarity NPD3024 Approved
0.6713 Remote Similarity NPD8166 Discontinued
0.6667 Remote Similarity NPD226 Approved
0.6638 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6638 Remote Similarity NPD6049 Phase 2
0.6622 Remote Similarity NPD7239 Suspended
0.6621 Remote Similarity NPD3300 Phase 2
0.662 Remote Similarity NPD2346 Discontinued
0.6614 Remote Similarity NPD2629 Approved
0.6596 Remote Similarity NPD2799 Discontinued
0.6596 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6596 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6287 Discontinued
0.6581 Remote Similarity NPD1989 Approved
0.6574 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4695 Discontinued
0.6567 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6565 Remote Similarity NPD4199 Phase 3
0.6557 Remote Similarity NPD1018 Approved
0.6557 Remote Similarity NPD5048 Discontinued
0.6555 Remote Similarity NPD7798 Approved
0.6552 Remote Similarity NPD1563 Approved
0.6552 Remote Similarity NPD1202 Approved
0.6549 Remote Similarity NPD5404 Approved
0.6549 Remote Similarity NPD5406 Approved
0.6549 Remote Similarity NPD5405 Approved
0.6549 Remote Similarity NPD5408 Approved
0.6545 Remote Similarity NPD9491 Approved
0.6522 Remote Similarity NPD2313 Discontinued
0.6503 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6503 Remote Similarity NPD1471 Phase 3
0.6496 Remote Similarity NPD7055 Discontinued
0.6483 Remote Similarity NPD7003 Approved
0.6471 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6467 Remote Similarity NPD7458 Discontinued
0.6467 Remote Similarity NPD3226 Approved
0.6446 Remote Similarity NPD2648 Phase 3
0.6446 Remote Similarity NPD2193 Phase 2
0.6444 Remote Similarity NPD1876 Approved
0.6435 Remote Similarity NPD3672 Approved
0.6435 Remote Similarity NPD9256 Approved
0.6435 Remote Similarity NPD9258 Approved
0.6435 Remote Similarity NPD3673 Approved
0.6429 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3643 Approved
0.6429 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3642 Approved
0.6429 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3644 Approved
0.6403 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6403 Remote Similarity NPD3268 Approved
0.64 Remote Similarity NPD2182 Approved
0.6397 Remote Similarity NPD1164 Approved
0.6393 Remote Similarity NPD5765 Approved
0.6389 Remote Similarity NPD225 Approved
0.6389 Remote Similarity NPD227 Approved
0.6372 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6371 Remote Similarity NPD6685 Approved
0.637 Remote Similarity NPD5159 Phase 2
0.637 Remote Similarity NPD5157 Phase 1
0.637 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1245 Approved
0.6364 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6357 Remote Similarity NPD7713 Phase 3
0.6357 Remote Similarity NPD7715 Approved
0.6357 Remote Similarity NPD7714 Approved
0.6357 Remote Similarity NPD6663 Approved
0.6357 Remote Similarity NPD1246 Approved
0.6356 Remote Similarity NPD4094 Approved
0.6351 Remote Similarity NPD7390 Discontinued
0.6351 Remote Similarity NPD8165 Discontinued
0.635 Remote Similarity NPD4980 Approved
0.6348 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6341 Remote Similarity NPD164 Approved
0.6316 Remote Similarity NPD506 Clinical (unspecified phase)
0.6311 Remote Similarity NPD2196 Discontinued
0.6304 Remote Similarity NPD5736 Approved
0.6303 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6301 Remote Similarity NPD7082 Approved
0.6301 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6299 Remote Similarity NPD7819 Suspended
0.6296 Remote Similarity NPD6637 Approved
0.6286 Remote Similarity NPD3764 Approved
0.6279 Remote Similarity NPD7076 Approved
0.6279 Remote Similarity NPD2652 Approved
0.6279 Remote Similarity NPD7077 Approved
0.6279 Remote Similarity NPD2650 Approved
0.6276 Remote Similarity NPD2344 Approved
0.6273 Remote Similarity NPD7799 Discontinued
0.6267 Remote Similarity NPD6273 Approved
0.6259 Remote Similarity NPD4628 Phase 3
0.6259 Remote Similarity NPD7259 Approved
0.6258 Remote Similarity NPD8438 Clinical (unspecified phase)
0.625 Remote Similarity NPD182 Clinical (unspecified phase)
0.625 Remote Similarity NPD3971 Phase 1
0.625 Remote Similarity NPD4655 Approved
0.625 Remote Similarity NPD4657 Approved
0.625 Remote Similarity NPD7305 Phase 1
0.6241 Remote Similarity NPD8032 Phase 2
0.6239 Remote Similarity NPD6079 Approved
0.6231 Remote Similarity NPD690 Clinical (unspecified phase)
0.6228 Remote Similarity NPD9259 Approved
0.6228 Remote Similarity NPD9257 Approved
0.6224 Remote Similarity NPD6651 Approved
0.6218 Remote Similarity NPD7058 Phase 2
0.6218 Remote Similarity NPD5210 Approved
0.6218 Remote Similarity NPD7057 Phase 3
0.6218 Remote Similarity NPD4629 Approved
0.6216 Remote Similarity NPD7295 Approved
0.6214 Remote Similarity NPD6966 Discovery
0.6207 Remote Similarity NPD2935 Discontinued
0.62 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6197 Remote Similarity NPD943 Approved
0.6194 Remote Similarity NPD5836 Discontinued
0.619 Remote Similarity NPD9267 Approved
0.619 Remote Similarity NPD9263 Approved
0.619 Remote Similarity NPD9264 Approved
0.6183 Remote Similarity NPD4198 Discontinued
0.6182 Remote Similarity NPD9490 Approved
0.6179 Remote Similarity NPD6027 Approved
0.6179 Remote Similarity NPD2171 Approved
0.6179 Remote Similarity NPD6024 Approved
0.617 Remote Similarity NPD2846 Clinical (unspecified phase)
0.6167 Remote Similarity NPD7614 Phase 1
0.6165 Remote Similarity NPD7741 Discontinued
0.6161 Remote Similarity NPD4223 Phase 3
0.6161 Remote Similarity NPD4221 Approved
0.6159 Remote Similarity NPD3267 Approved
0.6159 Remote Similarity NPD3266 Approved
0.6149 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6148 Remote Similarity NPD1238 Approved
0.6148 Remote Similarity NPD3020 Approved
0.6142 Remote Similarity NPD74 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL459015
ZINC  

Physicochemical Properties

Molecular Weight:  502.31
ALogP:  4.4808
MLogP:  4.65
XLogP:  9.863
# Rotatable Bonds:  17
Polar Surface Area:  71.44
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  37

Download Data

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