Natural Product: NPC61651

Natural Product ID:  NPC61651
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H50O4
Standard InCHIKey:  YHHGNIYHQAAXRC-QZZPBPMGSA-N
Standard InCHI:  InChI=1S/C38H50O4/c1-24(2)14-13-21-36(9)29(19-17-25(3)4)22-37-23-31(27(7)8)42-34(37)30(20-18-26(5)6)33(40)38(36,35(37)41)32(39)28-15-11-10-12-16-28/h10-12,14-18,27,29,31H,13,19-23H2,1-9H3/t29-,31-,36+,37-,38-/m0/s1
Canonical SMILES:  CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@@]1(C(=O)C(=C3O[C@@H](C2)C(C)C)CC=C(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
NPO33449 hypericum cohaerens Species Hypericaceae Eukaryota PMID[23957453]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6226 Individual Protein Acetylcholine receptor protein epsilon chain Homo sapiens Inhibition = 31.7 % 11473422
NPT81 Cell Line A549 Homo sapiens IC50 > 20000 nM 17284071
NPT116 Cell Line HL-60 Homo sapiens IC50 > 20000 nM 10820113
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20000 nM 19853440
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 20000 nM 20117930
NPT660 Cell Line SW480 Homo sapiens IC50 > 20000 nM 22880631

  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 NPC61651 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
0.916 High Similarity NPC146239
0.9115 High Similarity NPC260886
0.9076 High Similarity NPC294050
0.9076 High Similarity NPC328997
0.9068 High Similarity NPC325740
0.8957 High Similarity NPC268930
0.8929 High Similarity NPC218855
0.8926 High Similarity NPC316553
0.8833 High Similarity NPC472693
0.8833 High Similarity NPC472694
0.8772 High Similarity NPC130591
0.8772 High Similarity NPC234637
0.872 High Similarity NPC144257
0.8684 High Similarity NPC471481
0.8571 High Similarity NPC476225
0.8413 Intermediate Similarity NPC471334
0.8293 Intermediate Similarity NPC328107
0.8291 Intermediate Similarity NPC241851
0.8246 Intermediate Similarity NPC470007
0.8197 Intermediate Similarity NPC476234
0.8189 Intermediate Similarity NPC471832
0.8182 Intermediate Similarity NPC202015
0.8136 Intermediate Similarity NPC326664
0.8136 Intermediate Similarity NPC294458
0.8115 Intermediate Similarity NPC472679
0.8115 Intermediate Similarity NPC472680
0.8115 Intermediate Similarity NPC238861
0.8115 Intermediate Similarity NPC77000
0.8095 Intermediate Similarity NPC48992
0.808 Intermediate Similarity NPC478108
0.8067 Intermediate Similarity NPC215419
0.8051 Intermediate Similarity NPC477476
0.8051 Intermediate Similarity NPC477475
0.8034 Intermediate Similarity NPC265513
0.8034 Intermediate Similarity NPC137315
0.8017 Intermediate Similarity NPC80605
0.8017 Intermediate Similarity NPC222968
0.8017 Intermediate Similarity NPC94425
0.8017 Intermediate Similarity NPC323440
0.8 Intermediate Similarity NPC472681
0.8 Intermediate Similarity NPC318067
0.8 Intermediate Similarity NPC51079
0.7984 Intermediate Similarity NPC472692
0.7984 Intermediate Similarity NPC472682
0.7966 Intermediate Similarity NPC280789
0.7951 Intermediate Similarity NPC472698
0.7951 Intermediate Similarity NPC472697
0.7946 Intermediate Similarity NPC476042
0.7917 Intermediate Similarity NPC470764
0.7903 Intermediate Similarity NPC144547
0.7899 Intermediate Similarity NPC469547
0.7899 Intermediate Similarity NPC470253
0.7895 Intermediate Similarity NPC472691
0.7895 Intermediate Similarity NPC474866
0.7895 Intermediate Similarity NPC475939
0.7895 Intermediate Similarity NPC471829
0.7869 Intermediate Similarity NPC152812
0.7851 Intermediate Similarity NPC226093
0.7833 Intermediate Similarity NPC196075
0.7823 Intermediate Similarity NPC474223
0.7823 Intermediate Similarity NPC232958
0.7823 Intermediate Similarity NPC474222
0.7823 Intermediate Similarity NPC988
0.7823 Intermediate Similarity NPC289432
0.7823 Intermediate Similarity NPC475804
0.7823 Intermediate Similarity NPC475827
0.7805 Intermediate Similarity NPC318173
0.7778 Intermediate Similarity NPC472701
0.7778 Intermediate Similarity NPC474159
0.7778 Intermediate Similarity NPC474254
0.7778 Intermediate Similarity NPC472683
0.7778 Intermediate Similarity NPC472696
0.7778 Intermediate Similarity NPC472695
0.7769 Intermediate Similarity NPC25736
0.7768 Intermediate Similarity NPC239185
0.7752 Intermediate Similarity NPC478165
0.7752 Intermediate Similarity NPC478162
0.775 Intermediate Similarity NPC143768
0.7734 Intermediate Similarity NPC470818
0.7714 Intermediate Similarity NPC273798
0.771 Intermediate Similarity NPC470278
0.7705 Intermediate Similarity NPC135730
0.7704 Intermediate Similarity NPC118366
0.7699 Intermediate Similarity NPC134882
0.7699 Intermediate Similarity NPC145052
0.7692 Intermediate Similarity NPC472700
0.7692 Intermediate Similarity NPC472699
0.7686 Intermediate Similarity NPC477411
0.768 Intermediate Similarity NPC105709
0.7674 Intermediate Similarity NPC470648
0.7669 Intermediate Similarity NPC203486
0.7652 Intermediate Similarity NPC472394
0.7638 Intermediate Similarity NPC65627
0.7632 Intermediate Similarity NPC54647
0.7627 Intermediate Similarity NPC203732
0.7623 Intermediate Similarity NPC228936
0.7619 Intermediate Similarity NPC50872
0.7615 Intermediate Similarity NPC51448
0.7615 Intermediate Similarity NPC472678
0.7615 Intermediate Similarity NPC115797
0.7612 Intermediate Similarity NPC23894
0.7611 Intermediate Similarity NPC265220
0.7606 Intermediate Similarity NPC132810
0.7603 Intermediate Similarity NPC93287
0.76 Intermediate Similarity NPC204784
0.7597 Intermediate Similarity NPC236405
0.7597 Intermediate Similarity NPC476599
0.7594 Intermediate Similarity NPC472656
0.7586 Intermediate Similarity NPC247976
0.7578 Intermediate Similarity NPC469742
0.7568 Intermediate Similarity NPC59677
0.7568 Intermediate Similarity NPC1682
0.7568 Intermediate Similarity NPC188844
0.7565 Intermediate Similarity NPC109514
0.7565 Intermediate Similarity NPC476993
0.7563 Intermediate Similarity NPC192577
0.7563 Intermediate Similarity NPC470252
0.7561 Intermediate Similarity NPC62138
0.7544 Intermediate Similarity NPC75724
0.7542 Intermediate Similarity NPC100767
0.7541 Intermediate Similarity NPC67377
0.754 Intermediate Similarity NPC473243
0.7538 Intermediate Similarity NPC81135
0.7538 Intermediate Similarity NPC473423
0.7538 Intermediate Similarity NPC51292
0.7537 Intermediate Similarity NPC310662
0.7537 Intermediate Similarity NPC329913
0.7522 Intermediate Similarity NPC219573
0.7522 Intermediate Similarity NPC185208
0.7521 Intermediate Similarity NPC329282
0.7521 Intermediate Similarity NPC292834
0.7519 Intermediate Similarity NPC209851
0.7519 Intermediate Similarity NPC475493
0.7519 Intermediate Similarity NPC295664
0.7518 Intermediate Similarity NPC475400
0.7518 Intermediate Similarity NPC183270
0.7518 Intermediate Similarity NPC477904
0.75 Intermediate Similarity NPC190298
0.75 Intermediate Similarity NPC147561
0.7483 Intermediate Similarity NPC46549
0.7483 Intermediate Similarity NPC264229
0.7481 Intermediate Similarity NPC473399
0.7481 Intermediate Similarity NPC474659
0.7481 Intermediate Similarity NPC268607
0.7481 Intermediate Similarity NPC473216
0.7481 Intermediate Similarity NPC195224
0.748 Intermediate Similarity NPC472981
0.748 Intermediate Similarity NPC217111
0.748 Intermediate Similarity NPC474095
0.7477 Intermediate Similarity NPC284475
0.746 Intermediate Similarity NPC476645
0.7459 Intermediate Similarity NPC13784
0.7456 Intermediate Similarity NPC278228
0.7456 Intermediate Similarity NPC240042
0.7456 Intermediate Similarity NPC103048
0.7455 Intermediate Similarity NPC231591
0.7442 Intermediate Similarity NPC140118
0.7442 Intermediate Similarity NPC12881
0.7434 Intermediate Similarity NPC260233
0.7431 Intermediate Similarity NPC38885
0.7429 Intermediate Similarity NPC30846
0.7429 Intermediate Similarity NPC471971
0.7429 Intermediate Similarity NPC469855
0.7429 Intermediate Similarity NPC471972
0.7424 Intermediate Similarity NPC225103
0.7419 Intermediate Similarity NPC471616
0.7417 Intermediate Similarity NPC475282
0.7414 Intermediate Similarity NPC112552
0.7411 Intermediate Similarity NPC323420
0.7411 Intermediate Similarity NPC153885
0.7407 Intermediate Similarity NPC126516
0.7405 Intermediate Similarity NPC470753
0.7405 Intermediate Similarity NPC169913
0.7405 Intermediate Similarity NPC473220
0.7398 Intermediate Similarity NPC307651
0.7398 Intermediate Similarity NPC471721
0.7395 Intermediate Similarity NPC329705
0.7395 Intermediate Similarity NPC474111
0.7391 Intermediate Similarity NPC49994
0.7391 Intermediate Similarity NPC476120
0.7377 Intermediate Similarity NPC212415
0.7376 Intermediate Similarity NPC471107
0.7376 Intermediate Similarity NPC471100
0.7372 Intermediate Similarity NPC7464
0.7372 Intermediate Similarity NPC475373
0.7368 Intermediate Similarity NPC472388
0.7368 Intermediate Similarity NPC473443
0.7368 Intermediate Similarity NPC12695
0.7368 Intermediate Similarity NPC262819
0.736 Intermediate Similarity NPC469843
0.7353 Intermediate Similarity NPC212207
0.7345 Intermediate Similarity NPC238219
0.7343 Intermediate Similarity NPC471970
0.7333 Intermediate Similarity NPC15850
0.7333 Intermediate Similarity NPC470391
0.7328 Intermediate Similarity NPC221825
0.7328 Intermediate Similarity NPC473082
0.7328 Intermediate Similarity NPC275576
0.7328 Intermediate Similarity NPC470765
0.7328 Intermediate Similarity NPC470649

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC61651 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
0.8115 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.8051 Intermediate Similarity NPD6858 Approved
0.8051 Intermediate Similarity NPD7094 Approved
0.8049 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7768 Intermediate Similarity NPD3495 Discontinued
0.7731 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD7631 Approved
0.7519 Intermediate Similarity NPD7961 Discontinued
0.7477 Intermediate Similarity NPD7609 Phase 3
0.744 Intermediate Similarity NPD7610 Discontinued
0.7381 Intermediate Similarity NPD7009 Phase 2
0.7377 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1929 Approved
0.7143 Intermediate Similarity NPD1930 Approved
0.7143 Intermediate Similarity NPD3317 Approved
0.7117 Intermediate Similarity NPD650 Approved
0.7111 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD1932 Approved
0.7043 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD2066 Phase 3
0.7034 Intermediate Similarity NPD7798 Approved
0.7014 Intermediate Similarity NPD7236 Approved
0.7 Intermediate Similarity NPD6647 Phase 2
0.6992 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6992 Remote Similarity NPD2329 Discontinued
0.697 Remote Similarity NPD3972 Approved
0.6963 Remote Similarity NPD7084 Phase 3
0.6957 Remote Similarity NPD1508 Approved
0.6942 Remote Similarity NPD5909 Discontinued
0.6929 Remote Similarity NPD5951 Approved
0.6923 Remote Similarity NPD1989 Approved
0.6912 Remote Similarity NPD7055 Discontinued
0.6899 Remote Similarity NPD6065 Approved
0.6889 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6855 Remote Similarity NPD2182 Approved
0.685 Remote Similarity NPD6010 Discontinued
0.6818 Remote Similarity NPD4879 Approved
0.68 Remote Similarity NPD2067 Discontinued
0.6783 Remote Similarity NPD1471 Phase 3
0.6783 Remote Similarity NPD3673 Approved
0.6783 Remote Similarity NPD3672 Approved
0.678 Remote Similarity NPD1843 Approved
0.6779 Remote Similarity NPD7239 Suspended
0.6767 Remote Similarity NPD6287 Discontinued
0.6763 Remote Similarity NPD7713 Phase 3
0.6742 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6741 Remote Similarity NPD1876 Approved
0.6739 Remote Similarity NPD7008 Discontinued
0.6727 Remote Similarity NPD942 Approved
0.6716 Remote Similarity NPD4878 Approved
0.6714 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3025 Approved
0.6667 Remote Similarity NPD2629 Approved
0.6667 Remote Similarity NPD3024 Approved
0.6667 Remote Similarity NPD1237 Approved
0.6667 Remote Similarity NPD1317 Discontinued
0.6644 Remote Similarity NPD8166 Discontinued
0.6642 Remote Similarity NPD2798 Approved
0.6642 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6617 Remote Similarity NPD2932 Approved
0.6569 Remote Similarity NPD1470 Approved
0.6567 Remote Similarity NPD3023 Approved
0.6567 Remote Similarity NPD3026 Approved
0.656 Remote Similarity NPD6685 Approved
0.6555 Remote Similarity NPD1693 Approved
0.6552 Remote Similarity NPD2346 Discontinued
0.6552 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4766 Approved
0.6538 Remote Similarity NPD1711 Phase 2
0.6533 Remote Similarity NPD6273 Approved
0.6532 Remote Similarity NPD164 Approved
0.6528 Remote Similarity NPD7305 Phase 1
0.6528 Remote Similarity NPD2799 Discontinued
0.6525 Remote Similarity NPD8032 Phase 2
0.6525 Remote Similarity NPD6663 Approved
0.6525 Remote Similarity NPD1088 Approved
0.6522 Remote Similarity NPD7799 Discontinued
0.6522 Remote Similarity NPD1087 Approved
0.6493 Remote Similarity NPD3019 Approved
0.6483 Remote Similarity NPD2796 Approved
0.648 Remote Similarity NPD5048 Discontinued
0.6475 Remote Similarity NPD1238 Approved
0.6475 Remote Similarity NPD5736 Approved
0.6471 Remote Similarity NPD6637 Approved
0.6467 Remote Similarity NPD8434 Phase 2
0.6454 Remote Similarity NPD2313 Discontinued
0.6438 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6438 Remote Similarity NPD2344 Approved
0.6429 Remote Similarity NPD6832 Phase 2
0.6423 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6419 Remote Similarity NPD7487 Discontinued
0.6419 Remote Similarity NPD4628 Phase 3
0.6406 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6405 Remote Similarity NPD7458 Discontinued
0.64 Remote Similarity NPD3950 Discontinued
0.6397 Remote Similarity NPD1201 Approved
0.6383 Remote Similarity NPD6039 Approved
0.6371 Remote Similarity NPD2196 Discontinued
0.6369 Remote Similarity NPD7058 Phase 2
0.6369 Remote Similarity NPD7057 Phase 3
0.6356 Remote Similarity NPD1089 Approved
0.6356 Remote Similarity NPD1090 Approved
0.6356 Remote Similarity NPD1086 Approved
0.6352 Remote Similarity NPD5494 Approved
0.6347 Remote Similarity NPD8407 Phase 2
0.6346 Remote Similarity NPD5760 Phase 2
0.6346 Remote Similarity NPD5761 Phase 2
0.6346 Remote Similarity NPD7819 Suspended
0.6343 Remote Similarity NPD7741 Discontinued
0.6339 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6338 Remote Similarity NPD3764 Approved
0.6338 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6336 Remote Similarity NPD1241 Discontinued
0.6336 Remote Similarity NPD2652 Approved
0.6336 Remote Similarity NPD2650 Approved
0.6333 Remote Similarity NPD1563 Approved
0.6333 Remote Similarity NPD1202 Approved
0.632 Remote Similarity NPD5765 Approved
0.6319 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4574 Approved
0.6316 Remote Similarity NPD4576 Approved
0.6316 Remote Similarity NPD405 Clinical (unspecified phase)
0.6309 Remote Similarity NPD7003 Approved
0.6306 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7146 Approved
0.6293 Remote Similarity NPD6409 Approved
0.6293 Remote Similarity NPD7334 Approved
0.6293 Remote Similarity NPD7521 Approved
0.6293 Remote Similarity NPD6684 Approved
0.6293 Remote Similarity NPD5330 Approved
0.6291 Remote Similarity NPD8165 Discontinued
0.6289 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6288 Remote Similarity NPD690 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6085 Phase 2
0.6286 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6281 Remote Similarity NPD688 Clinical (unspecified phase)
0.6279 Remote Similarity NPD4233 Approved
0.6279 Remote Similarity NPD4234 Approved
0.6277 Remote Similarity NPD3131 Approved
0.6277 Remote Similarity NPD4218 Approved
0.6277 Remote Similarity NPD2610 Approved
0.6277 Remote Similarity NPD4215 Approved
0.6277 Remote Similarity NPD4217 Approved
0.6277 Remote Similarity NPD2612 Approved
0.6277 Remote Similarity NPD3132 Approved
0.6277 Remote Similarity NPD2609 Approved
0.6277 Remote Similarity NPD4216 Approved
0.6277 Remote Similarity NPD2611 Approved
0.6277 Remote Similarity NPD2608 Approved
0.6271 Remote Similarity NPD5346 Phase 2
0.6271 Remote Similarity NPD800 Approved
0.6271 Remote Similarity NPD5347 Phase 2
0.6267 Remote Similarity NPD2309 Approved
0.6265 Remote Similarity NPD8368 Discontinued
0.626 Remote Similarity NPD2607 Approved
0.6259 Remote Similarity NPD6330 Clinical (unspecified phase)
0.625 Remote Similarity NPD2345 Approved
0.6242 Remote Similarity NPD2800 Approved
0.624 Remote Similarity NPD2648 Phase 3
0.624 Remote Similarity NPD2193 Phase 2
0.6233 Remote Similarity NPD2569 Approved
0.6233 Remote Similarity NPD2567 Approved
0.6198 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6198 Remote Similarity NPD7900 Approved
0.6194 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6194 Remote Similarity NPD3226 Approved
0.619 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6187 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6187 Remote Similarity NPD5157 Phase 1
0.6187 Remote Similarity NPD5327 Phase 3
0.6187 Remote Similarity NPD5159 Phase 2
0.6186 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6672 Approved
0.6186 Remote Similarity NPD5737 Approved
0.6186 Remote Similarity NPD6903 Approved
0.6183 Remote Similarity NPD6912 Phase 3
0.6181 Remote Similarity NPD7715 Approved
0.6181 Remote Similarity NPD7714 Approved
0.6179 Remote Similarity NPD1565 Approved
0.6179 Remote Similarity NPD1566 Phase 3
0.6179 Remote Similarity NPD1564 Approved
0.6178 Remote Similarity NPD6279 Approved
0.6178 Remote Similarity NPD6280 Approved
0.6176 Remote Similarity NPD1651 Approved
0.6169 Remote Similarity NPD7606 Phase 3
0.6167 Remote Similarity NPD1239 Approved
0.6167 Remote Similarity NPD6079 Approved
0.6161 Remote Similarity NPD227 Approved
0.6161 Remote Similarity NPD225 Approved
0.6154 Remote Similarity NPD1752 Approved
0.6154 Remote Similarity NPD1756 Approved
0.6154 Remote Similarity NPD6599 Discontinued
0.6148 Remote Similarity NPD6049 Phase 2
0.6148 Remote Similarity NPD4094 Approved
0.6148 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6139 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6138 Remote Similarity NPD2979 Phase 3

Structure

External Identifiers

PubChem CID   73350741
ChEMBL   CHEMBL2419287
ZINC  

Physicochemical Properties

Molecular Weight:  570.37
ALogP:  4.3827
MLogP:  5.2
XLogP:  11.024
# Rotatable Bonds:  19
Polar Surface Area:  60.44
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  42

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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