Natural Product: NPC146239

Natural Product ID:  NPC146239
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H50O5
Standard InCHIKey:  GRLNXWQUZPCPMW-WZJJBXMRSA-N
Standard InCHI:  InChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30-,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(O)(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
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 > 40000 nM 25946116
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 23327794
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 26022080
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 17887720
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM PubChem BioAssay data set

  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 NPC146239 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
0.9587 High Similarity NPC294050
0.9587 High Similarity NPC328997
0.952 High Similarity NPC144257
0.9431 High Similarity NPC316553
0.9206 High Similarity NPC471334
0.916 High Similarity NPC61651
0.9106 High Similarity NPC325740
0.8678 High Similarity NPC260886
0.8655 High Similarity NPC218855
0.8583 High Similarity NPC478108
0.856 High Similarity NPC476234
0.8537 High Similarity NPC268930
0.8512 High Similarity NPC234637
0.8512 High Similarity NPC130591
0.8438 Intermediate Similarity NPC472694
0.8438 Intermediate Similarity NPC472693
0.843 Intermediate Similarity NPC471481
0.8189 Intermediate Similarity NPC105709
0.8169 Intermediate Similarity NPC273798
0.8134 Intermediate Similarity NPC209851
0.8077 Intermediate Similarity NPC472681
0.8077 Intermediate Similarity NPC328107
0.8065 Intermediate Similarity NPC294458
0.806 Intermediate Similarity NPC472692
0.806 Intermediate Similarity NPC472682
0.8056 Intermediate Similarity NPC132810
0.8047 Intermediate Similarity NPC476225
0.8031 Intermediate Similarity NPC472698
0.8031 Intermediate Similarity NPC472697
0.803 Intermediate Similarity NPC81135
0.7985 Intermediate Similarity NPC471832
0.7969 Intermediate Similarity NPC202015
0.7931 Intermediate Similarity NPC51602
0.7931 Intermediate Similarity NPC306799
0.7931 Intermediate Similarity NPC101043
0.7907 Intermediate Similarity NPC472680
0.7907 Intermediate Similarity NPC472679
0.7887 Intermediate Similarity NPC80895
0.7887 Intermediate Similarity NPC471912
0.7877 Intermediate Similarity NPC472548
0.7872 Intermediate Similarity NPC63737
0.7857 Intermediate Similarity NPC217111
0.7857 Intermediate Similarity NPC215419
0.7852 Intermediate Similarity NPC473443
0.7852 Intermediate Similarity NPC262819
0.784 Intermediate Similarity NPC477475
0.784 Intermediate Similarity NPC477476
0.7836 Intermediate Similarity NPC268607
0.7832 Intermediate Similarity NPC277053
0.7832 Intermediate Similarity NPC127857
0.7832 Intermediate Similarity NPC301946
0.7823 Intermediate Similarity NPC265513
0.782 Intermediate Similarity NPC236405
0.7812 Intermediate Similarity NPC323440
0.7812 Intermediate Similarity NPC222968
0.7812 Intermediate Similarity NPC80605
0.7808 Intermediate Similarity NPC471103
0.7803 Intermediate Similarity NPC318067
0.7793 Intermediate Similarity NPC471970
0.7778 Intermediate Similarity NPC225103
0.777 Intermediate Similarity NPC472545
0.777 Intermediate Similarity NPC21410
0.777 Intermediate Similarity NPC282239
0.777 Intermediate Similarity NPC472551
0.777 Intermediate Similarity NPC472549
0.777 Intermediate Similarity NPC473670
0.7761 Intermediate Similarity NPC470648
0.7755 Intermediate Similarity NPC477905
0.7754 Intermediate Similarity NPC310662
0.7744 Intermediate Similarity NPC246166
0.774 Intermediate Similarity NPC91730
0.774 Intermediate Similarity NPC112216
0.774 Intermediate Similarity NPC7095
0.7727 Intermediate Similarity NPC65627
0.7724 Intermediate Similarity NPC470007
0.7721 Intermediate Similarity NPC472388
0.7718 Intermediate Similarity NPC106895
0.7718 Intermediate Similarity NPC217091
0.7714 Intermediate Similarity NPC39549
0.7704 Intermediate Similarity NPC115797
0.7704 Intermediate Similarity NPC51448
0.7704 Intermediate Similarity NPC472678
0.7698 Intermediate Similarity NPC470253
0.7698 Intermediate Similarity NPC477896
0.7687 Intermediate Similarity NPC197037
0.7687 Intermediate Similarity NPC264229
0.7687 Intermediate Similarity NPC46549
0.7676 Intermediate Similarity NPC16912
0.7676 Intermediate Similarity NPC224491
0.7671 Intermediate Similarity NPC60509
0.7671 Intermediate Similarity NPC250046
0.7671 Intermediate Similarity NPC81698
0.7667 Intermediate Similarity NPC472393
0.7661 Intermediate Similarity NPC475282
0.766 Intermediate Similarity NPC118366
0.7655 Intermediate Similarity NPC294679
0.7655 Intermediate Similarity NPC144247
0.7655 Intermediate Similarity NPC469513
0.7655 Intermediate Similarity NPC469375
0.7655 Intermediate Similarity NPC469856
0.7655 Intermediate Similarity NPC469854
0.7655 Intermediate Similarity NPC145301
0.7655 Intermediate Similarity NPC8493
0.7647 Intermediate Similarity NPC471331
0.7647 Intermediate Similarity NPC203388
0.7647 Intermediate Similarity NPC99657
0.7647 Intermediate Similarity NPC471330
0.7647 Intermediate Similarity NPC472687
0.7642 Intermediate Similarity NPC193640
0.7642 Intermediate Similarity NPC475905
0.7642 Intermediate Similarity NPC25385
0.7639 Intermediate Similarity NPC471971
0.7639 Intermediate Similarity NPC469855
0.7639 Intermediate Similarity NPC30846
0.7639 Intermediate Similarity NPC471972
0.7638 Intermediate Similarity NPC241851
0.7634 Intermediate Similarity NPC475804
0.7634 Intermediate Similarity NPC474222
0.7634 Intermediate Similarity NPC474223
0.7634 Intermediate Similarity NPC475827
0.763 Intermediate Similarity NPC48992
0.763 Intermediate Similarity NPC473423
0.7622 Intermediate Similarity NPC472546
0.7619 Intermediate Similarity NPC165260
0.7619 Intermediate Similarity NPC161239
0.7619 Intermediate Similarity NPC198455
0.7616 Intermediate Similarity NPC471102
0.7615 Intermediate Similarity NPC318173
0.7609 Intermediate Similarity NPC472394
0.7609 Intermediate Similarity NPC80599
0.7606 Intermediate Similarity NPC97667
0.7606 Intermediate Similarity NPC472547
0.7606 Intermediate Similarity NPC100913
0.7606 Intermediate Similarity NPC477904
0.7606 Intermediate Similarity NPC473440
0.7606 Intermediate Similarity NPC171207
0.7606 Intermediate Similarity NPC275592
0.7606 Intermediate Similarity NPC183270
0.7603 Intermediate Similarity NPC217918
0.7594 Intermediate Similarity NPC474159
0.7594 Intermediate Similarity NPC474254
0.7591 Intermediate Similarity NPC25736
0.7589 Intermediate Similarity NPC7464
0.7586 Intermediate Similarity NPC471100
0.7586 Intermediate Similarity NPC471107
0.7584 Intermediate Similarity NPC134685
0.7584 Intermediate Similarity NPC1173
0.7584 Intermediate Similarity NPC472022
0.7584 Intermediate Similarity NPC304876
0.7584 Intermediate Similarity NPC77719
0.7584 Intermediate Similarity NPC237549
0.7584 Intermediate Similarity NPC249471
0.7584 Intermediate Similarity NPC11588
0.7584 Intermediate Similarity NPC473414
0.7584 Intermediate Similarity NPC265395
0.7584 Intermediate Similarity NPC472005
0.7584 Intermediate Similarity NPC472030
0.7584 Intermediate Similarity NPC242262
0.7584 Intermediate Similarity NPC229545
0.7584 Intermediate Similarity NPC158333
0.7584 Intermediate Similarity NPC256142
0.7584 Intermediate Similarity NPC248265
0.7584 Intermediate Similarity NPC257213
0.7584 Intermediate Similarity NPC219419
0.7576 Intermediate Similarity NPC472981
0.7574 Intermediate Similarity NPC478162
0.7574 Intermediate Similarity NPC478165
0.7571 Intermediate Similarity NPC477893
0.7571 Intermediate Similarity NPC212207
0.7571 Intermediate Similarity NPC23894
0.7564 Intermediate Similarity NPC102465
0.7563 Intermediate Similarity NPC27105
0.7559 Intermediate Similarity NPC143768
0.7554 Intermediate Similarity NPC15850
0.7552 Intermediate Similarity NPC87448
0.7552 Intermediate Similarity NPC41481
0.7552 Intermediate Similarity NPC97947
0.7552 Intermediate Similarity NPC77493
0.7552 Intermediate Similarity NPC118080
0.7552 Intermediate Similarity NPC472576
0.7552 Intermediate Similarity NPC294330
0.7552 Intermediate Similarity NPC27377
0.7552 Intermediate Similarity NPC291599
0.755 Intermediate Similarity NPC469771
0.755 Intermediate Similarity NPC469417
0.7541 Intermediate Similarity NPC247976
0.7538 Intermediate Similarity NPC94425
0.7538 Intermediate Similarity NPC471553
0.7537 Intermediate Similarity NPC469742
0.7534 Intermediate Similarity NPC474241
0.7534 Intermediate Similarity NPC474935
0.7533 Intermediate Similarity NPC114357
0.7533 Intermediate Similarity NPC112523
0.7533 Intermediate Similarity NPC228204
0.7533 Intermediate Similarity NPC155329
0.7533 Intermediate Similarity NPC259144
0.7533 Intermediate Similarity NPC26033
0.7533 Intermediate Similarity NPC114410
0.7518 Intermediate Similarity NPC472372
0.7518 Intermediate Similarity NPC472374

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC146239 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
0.7967 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD7961 Discontinued
0.7429 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD7094 Approved
0.7422 Intermediate Similarity NPD6858 Approved
0.7405 Intermediate Similarity NPD7610 Discontinued
0.7348 Intermediate Similarity NPD7009 Phase 2
0.7214 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD3495 Discontinued
0.7114 Intermediate Similarity NPD7236 Approved
0.7077 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD8434 Phase 2
0.7037 Intermediate Similarity NPD7799 Discontinued
0.7 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.6984 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6984 Remote Similarity NPD1929 Approved
0.6984 Remote Similarity NPD1930 Approved
0.698 Remote Similarity NPD4628 Phase 3
0.695 Remote Similarity NPD7084 Phase 3
0.6946 Remote Similarity NPD8407 Phase 2
0.6942 Remote Similarity NPD7631 Approved
0.6917 Remote Similarity NPD2629 Approved
0.6905 Remote Similarity NPD1932 Approved
0.6885 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6883 Remote Similarity NPD7239 Suspended
0.688 Remote Similarity NPD2066 Phase 3
0.6867 Remote Similarity NPD8368 Discontinued
0.6866 Remote Similarity NPD3317 Approved
0.686 Remote Similarity NPD7609 Phase 3
0.685 Remote Similarity NPD6647 Phase 2
0.6846 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6846 Remote Similarity NPD2329 Discontinued
0.6842 Remote Similarity NPD6010 Discontinued
0.6791 Remote Similarity NPD5951 Approved
0.6755 Remote Similarity NPD8166 Discontinued
0.6746 Remote Similarity NPD7798 Approved
0.6744 Remote Similarity NPD5048 Discontinued
0.6742 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6685 Approved
0.6691 Remote Similarity NPD4879 Approved
0.669 Remote Similarity NPD1470 Approved
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5761 Phase 2
0.6667 Remote Similarity NPD5760 Phase 2
0.6624 Remote Similarity NPD7458 Discontinued
0.6621 Remote Similarity NPD7008 Discontinued
0.6619 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4878 Approved
0.6596 Remote Similarity NPD3972 Approved
0.6594 Remote Similarity NPD7741 Discontinued
0.659 Remote Similarity NPD8360 Approved
0.659 Remote Similarity NPD8361 Approved
0.659 Remote Similarity NPD8435 Approved
0.6582 Remote Similarity NPD6599 Discontinued
0.6582 Remote Similarity NPD4380 Phase 2
0.6575 Remote Similarity NPD3764 Approved
0.657 Remote Similarity NPD8150 Discontinued
0.6562 Remote Similarity NPD7819 Suspended
0.6552 Remote Similarity NPD7055 Discontinued
0.6544 Remote Similarity NPD690 Clinical (unspecified phase)
0.6543 Remote Similarity NPD7075 Discontinued
0.6541 Remote Similarity NPD2067 Discontinued
0.6541 Remote Similarity NPD1317 Discontinued
0.6538 Remote Similarity NPD1237 Approved
0.6533 Remote Similarity NPD7305 Phase 1
0.6529 Remote Similarity NPD650 Approved
0.6525 Remote Similarity NPD1201 Approved
0.6522 Remote Similarity NPD8443 Clinical (unspecified phase)
0.65 Remote Similarity NPD2932 Approved
0.6496 Remote Similarity NPD4198 Discontinued
0.6481 Remote Similarity NPD7057 Phase 3
0.6481 Remote Similarity NPD7058 Phase 2
0.6474 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2800 Approved
0.6463 Remote Similarity NPD5494 Approved
0.6462 Remote Similarity NPD5765 Approved
0.6452 Remote Similarity NPD3300 Phase 2
0.6447 Remote Similarity NPD1471 Phase 3
0.6447 Remote Similarity NPD2344 Approved
0.6447 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6447 Remote Similarity NPD2346 Discontinued
0.6433 Remote Similarity NPD6273 Approved
0.6429 Remote Similarity NPD1693 Approved
0.6424 Remote Similarity NPD2799 Discontinued
0.6424 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6419 Remote Similarity NPD6663 Approved
0.6416 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6414 Remote Similarity NPD2798 Approved
0.6403 Remote Similarity NPD6065 Approved
0.6402 Remote Similarity NPD5537 Clinical (unspecified phase)
0.64 Remote Similarity NPD1508 Approved
0.64 Remote Similarity NPD1088 Approved
0.6391 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6383 Remote Similarity NPD5126 Approved
0.6383 Remote Similarity NPD3019 Approved
0.6383 Remote Similarity NPD5125 Phase 3
0.6382 Remote Similarity NPD2796 Approved
0.638 Remote Similarity NPD3882 Suspended
0.6378 Remote Similarity NPD1989 Approved
0.6374 Remote Similarity NPD6765 Approved
0.6374 Remote Similarity NPD6764 Approved
0.637 Remote Similarity NPD5736 Approved
0.6369 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6369 Remote Similarity NPD8485 Approved
0.6364 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6358 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6357 Remote Similarity NPD6054 Approved
0.6351 Remote Similarity NPD2313 Discontinued
0.6351 Remote Similarity NPD6766 Clinical (unspecified phase)
0.635 Remote Similarity NPD2652 Approved
0.635 Remote Similarity NPD2650 Approved
0.6343 Remote Similarity NPD2182 Approved
0.634 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6328 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6325 Remote Similarity NPD8127 Discontinued
0.6324 Remote Similarity NPD6912 Phase 3
0.6316 Remote Similarity NPD1510 Phase 2
0.6312 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6312 Remote Similarity NPD3226 Approved
0.6312 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6309 Remote Similarity NPD7713 Phase 3
0.6307 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6306 Remote Similarity NPD6799 Approved
0.6306 Remote Similarity NPD8165 Discontinued
0.6301 Remote Similarity NPD8313 Approved
0.6301 Remote Similarity NPD8312 Approved
0.6299 Remote Similarity NPD1549 Phase 2
0.6296 Remote Similarity NPD1934 Approved
0.6296 Remote Similarity NPD4634 Approved
0.6296 Remote Similarity NPD6801 Discontinued
0.6294 Remote Similarity NPD4807 Approved
0.6294 Remote Similarity NPD6287 Discontinued
0.6294 Remote Similarity NPD4806 Approved
0.6291 Remote Similarity NPD6651 Approved
0.6282 Remote Similarity NPD2309 Approved
0.6276 Remote Similarity NPD1876 Approved
0.6275 Remote Similarity NPD6099 Approved
0.6275 Remote Similarity NPD6100 Approved
0.6273 Remote Similarity NPD7028 Phase 2
0.6272 Remote Similarity NPD7473 Discontinued
0.6268 Remote Similarity NPD5305 Approved
0.6268 Remote Similarity NPD5306 Approved
0.6268 Remote Similarity NPD6370 Approved
0.6267 Remote Similarity NPD943 Approved
0.6266 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6266 Remote Similarity NPD2533 Approved
0.6266 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6266 Remote Similarity NPD2532 Approved
0.6266 Remote Similarity NPD2534 Approved
0.6264 Remote Similarity NPD8486 Clinical (unspecified phase)
0.625 Remote Similarity NPD6637 Approved
0.625 Remote Similarity NPD1843 Approved
0.6242 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6241 Remote Similarity NPD6319 Approved
0.624 Remote Similarity NPD1090 Approved
0.624 Remote Similarity NPD1089 Approved
0.624 Remote Similarity NPD3672 Approved
0.624 Remote Similarity NPD3673 Approved
0.624 Remote Similarity NPD1086 Approved
0.6235 Remote Similarity NPD3818 Discontinued
0.6235 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6234 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6234 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6229 Remote Similarity NPD6784 Approved
0.6229 Remote Similarity NPD6785 Approved
0.6225 Remote Similarity NPD6355 Discontinued
0.6224 Remote Similarity NPD3026 Approved
0.6224 Remote Similarity NPD3023 Approved
0.6218 Remote Similarity NPD7003 Approved
0.6218 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6216 Remote Similarity NPD2613 Approved
0.6214 Remote Similarity NPD405 Clinical (unspecified phase)
0.6204 Remote Similarity NPD8297 Approved
0.62 Remote Similarity NPD7715 Approved
0.62 Remote Similarity NPD7714 Approved
0.6199 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6197 Remote Similarity NPD6016 Approved
0.6197 Remote Similarity NPD6015 Approved
0.6197 Remote Similarity NPD3025 Approved
0.6197 Remote Similarity NPD3024 Approved
0.619 Remote Similarity NPD6085 Phase 2
0.619 Remote Similarity NPD5740 Clinical (unspecified phase)
0.619 Remote Similarity NPD6079 Approved
0.6187 Remote Similarity NPD1711 Phase 2
0.6184 Remote Similarity NPD1607 Approved
0.6181 Remote Similarity NPD2608 Approved
0.6181 Remote Similarity NPD2611 Approved
0.6181 Remote Similarity NPD4215 Approved
0.6181 Remote Similarity NPD2612 Approved
0.6181 Remote Similarity NPD4217 Approved
0.6181 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6181 Remote Similarity NPD4216 Approved
0.6181 Remote Similarity NPD4218 Approved
0.6181 Remote Similarity NPD3131 Approved
0.6181 Remote Similarity NPD2610 Approved
0.6181 Remote Similarity NPD2609 Approved
0.6181 Remote Similarity NPD3132 Approved

Structure

External Identifiers

PubChem CID   46216848
ChEMBL   CHEMBL3581590
ZINC  

Physicochemical Properties

Molecular Weight:  586.37
ALogP:  3.9436
MLogP:  5.09
XLogP:  10.114
# Rotatable Bonds:  20
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  43

Download Data

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Structure MOL file  
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Biological Activities  
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