Natural Product: NPC477894

Natural Product ID:  NPC477894
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H38O8
Standard InCHIKey:  AELDBPDJBONNBN-YEXSUBDNSA-N
Standard InCHI:  InChI=1S/C29H38O8/c1-18(13-16-30)11-12-21-27(3)14-8-15-28(4,26(33)34)23(27)22(24(36-19(2)31)29(21)17-35-29)37-25(32)20-9-6-5-7-10-20/h5-7,9-10,13,21-24,30H,8,11-12,14-17H2,1-4H3,(H,33,34)/b18-13+/t21-,22-,23+,24+,27+,28+,29-/m0/s1
Canonical SMILES:  OC/C=C(/CC[C@@H]1[C@]2(OC2)[C@H](OC(=O)C)[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=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
NPO15289 Scoparia dulcis Species Plantaginaceae Eukaryota aerial parts Nanning, Guangxi Zhuang Autonomous Region, People’s Republic of China 2012-OCT PMID[24955889]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1618 Individual Protein Peroxisome proliferator-activated receptor gamma Mus musculus EC50 > 100000 nM 24955889

  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 NPC477894 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
0.9478 High Similarity NPC477893
0.9343 High Similarity NPC90614
0.9333 High Similarity NPC477896
0.9286 High Similarity NPC127857
0.9275 High Similarity NPC97947
0.9275 High Similarity NPC27377
0.9275 High Similarity NPC87448
0.9275 High Similarity NPC41481
0.9275 High Similarity NPC472576
0.9275 High Similarity NPC118080
0.9275 High Similarity NPC291599
0.9225 High Similarity NPC250046
0.9225 High Similarity NPC60509
0.9225 High Similarity NPC81698
0.9209 High Similarity NPC182869
0.9203 High Similarity NPC97667
0.9203 High Similarity NPC472547
0.9203 High Similarity NPC100913
0.9203 High Similarity NPC171207
0.9203 High Similarity NPC275592
0.9161 High Similarity NPC165260
0.9161 High Similarity NPC198455
0.9161 High Similarity NPC7095
0.9161 High Similarity NPC161239
0.9149 High Similarity NPC472556
0.9143 High Similarity NPC163087
0.9137 High Similarity NPC16912
0.9097 High Similarity NPC197037
0.9097 High Similarity NPC471103
0.9078 High Similarity NPC38696
0.9078 High Similarity NPC241951
0.9078 High Similarity NPC470152
0.9078 High Similarity NPC475759
0.9071 High Similarity NPC34012
0.9058 High Similarity NPC39549
0.9051 High Similarity NPC472577
0.9051 High Similarity NPC66761
0.9051 High Similarity NPC291638
0.9051 High Similarity NPC17877
0.9051 High Similarity NPC195647
0.9041 High Similarity NPC473670
0.9041 High Similarity NPC473632
0.9041 High Similarity NPC469730
0.9041 High Similarity NPC21410
0.9041 High Similarity NPC132599
0.9034 High Similarity NPC477905
0.9034 High Similarity NPC472548
0.9028 High Similarity NPC112216
0.9028 High Similarity NPC91730
0.9014 High Similarity NPC472572
0.9014 High Similarity NPC29704
0.9014 High Similarity NPC184817
0.9014 High Similarity NPC476973
0.9014 High Similarity NPC177940
0.9014 High Similarity NPC473088
0.9014 High Similarity NPC174982
0.9014 High Similarity NPC70403
0.9014 High Similarity NPC471104
0.9014 High Similarity NPC472568
0.9014 High Similarity NPC470157
0.9014 High Similarity NPC200471
0.9014 High Similarity NPC469349
0.9014 High Similarity NPC472575
0.9014 High Similarity NPC472571
0.9014 High Similarity NPC470159
0.9014 High Similarity NPC158663
0.9014 High Similarity NPC96903
0.9014 High Similarity NPC171525
0.9007 High Similarity NPC91703
0.9007 High Similarity NPC95449
0.8986 High Similarity NPC472545
0.8986 High Similarity NPC472374
0.8986 High Similarity NPC472372
0.8986 High Similarity NPC472551
0.8978 High Similarity NPC474608
0.8973 High Similarity NPC472030
0.8973 High Similarity NPC304876
0.8973 High Similarity NPC472022
0.8973 High Similarity NPC249471
0.8973 High Similarity NPC257213
0.8973 High Similarity NPC248265
0.8973 High Similarity NPC472005
0.8973 High Similarity NPC11588
0.8973 High Similarity NPC242262
0.8973 High Similarity NPC265395
0.8973 High Similarity NPC158333
0.8973 High Similarity NPC256142
0.8973 High Similarity NPC237549
0.8973 High Similarity NPC473414
0.8973 High Similarity NPC229545
0.8973 High Similarity NPC134685
0.8973 High Similarity NPC1173
0.8966 High Similarity NPC306799
0.8966 High Similarity NPC101043
0.8966 High Similarity NPC51602
0.8944 High Similarity NPC472573
0.8944 High Similarity NPC70716
0.8944 High Similarity NPC163719
0.8944 High Similarity NPC125106
0.8944 High Similarity NPC25768
0.8944 High Similarity NPC472569
0.8944 High Similarity NPC57628
0.8944 High Similarity NPC188865
0.8944 High Similarity NPC476974
0.8944 High Similarity NPC472570
0.8944 High Similarity NPC475122
0.8944 High Similarity NPC95265
0.8944 High Similarity NPC11685
0.8944 High Similarity NPC95810
0.8912 High Similarity NPC114410
0.8912 High Similarity NPC114357
0.8912 High Similarity NPC228204
0.8912 High Similarity NPC26033
0.8912 High Similarity NPC259144
0.8912 High Similarity NPC155329
0.8912 High Similarity NPC112523
0.8912 High Similarity NPC473611
0.8912 High Similarity NPC472549
0.8904 High Similarity NPC283875
0.8904 High Similarity NPC138641
0.8904 High Similarity NPC22571
0.8904 High Similarity NPC469648
0.8904 High Similarity NPC469647
0.8889 High Similarity NPC132652
0.8889 High Similarity NPC217918
0.8881 High Similarity NPC169913
0.8881 High Similarity NPC471100
0.8881 High Similarity NPC471107
0.8865 High Similarity NPC224491
0.8857 High Similarity NPC9905
0.8851 High Similarity NPC106895
0.8844 High Similarity NPC219419
0.8844 High Similarity NPC77719
0.8836 High Similarity NPC470153
0.8828 High Similarity NPC266265
0.8828 High Similarity NPC301556
0.8828 High Similarity NPC471101
0.8828 High Similarity NPC476975
0.8828 High Similarity NPC92293
0.8828 High Similarity NPC270590
0.8824 High Similarity NPC147561
0.8819 High Similarity NPC474935
0.8819 High Similarity NPC473602
0.8811 High Similarity NPC34943
0.8806 High Similarity NPC275576
0.8803 High Similarity NPC192658
0.8803 High Similarity NPC472546
0.8794 High Similarity NPC473109
0.8794 High Similarity NPC162613
0.8794 High Similarity NPC473081
0.8794 High Similarity NPC87934
0.8794 High Similarity NPC48017
0.8794 High Similarity NPC4341
0.8794 High Similarity NPC473613
0.8794 High Similarity NPC211137
0.8794 High Similarity NPC473085
0.8794 High Similarity NPC476094
0.8794 High Similarity NPC477904
0.8794 High Similarity NPC473060
0.8794 High Similarity NPC200592
0.8794 High Similarity NPC43241
0.8794 High Similarity NPC473758
0.8794 High Similarity NPC184747
0.8794 High Similarity NPC473112
0.8794 High Similarity NPC147880
0.8794 High Similarity NPC183270
0.8792 High Similarity NPC469771
0.8786 High Similarity NPC183122
0.8786 High Similarity NPC283375
0.8784 High Similarity NPC282239
0.8784 High Similarity NPC251139
0.8776 High Similarity NPC233581
0.8776 High Similarity NPC145649
0.8767 High Similarity NPC473214
0.8767 High Similarity NPC470245
0.8759 High Similarity NPC473760
0.8759 High Similarity NPC281717
0.875 High Similarity NPC125882
0.875 High Similarity NPC92867
0.875 High Similarity NPC311825
0.8733 High Similarity NPC469399
0.8732 High Similarity NPC266374
0.8725 High Similarity NPC217091
0.8725 High Similarity NPC11410
0.8723 High Similarity NPC214550
0.8723 High Similarity NPC475652
0.8723 High Similarity NPC210591
0.8716 High Similarity NPC133430
0.8716 High Similarity NPC469477
0.8707 High Similarity NPC472398
0.8705 High Similarity NPC48929
0.8699 High Similarity NPC473215
0.869 High Similarity NPC20255
0.869 High Similarity NPC48599
0.869 High Similarity NPC209592
0.869 High Similarity NPC240115
0.8671 High Similarity NPC140021
0.8667 High Similarity NPC469417
0.8667 High Similarity NPC472393
0.8639 High Similarity NPC469448

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477894 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
0.8243 Intermediate Similarity NPD7236 Approved
0.8092 Intermediate Similarity NPD7239 Suspended
0.7902 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD8368 Discontinued
0.7853 Intermediate Similarity NPD7799 Discontinued
0.7765 Intermediate Similarity NPD8361 Approved
0.7765 Intermediate Similarity NPD8360 Approved
0.7751 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD8434 Phase 2
0.7748 Intermediate Similarity NPD4628 Phase 3
0.7738 Intermediate Similarity NPD8407 Phase 2
0.7697 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD8435 Approved
0.7625 Intermediate Similarity NPD7057 Phase 3
0.7625 Intermediate Similarity NPD7058 Phase 2
0.7582 Intermediate Similarity NPD6190 Approved
0.7534 Intermediate Similarity NPD7008 Discontinued
0.7518 Intermediate Similarity NPD2629 Approved
0.75 Intermediate Similarity NPD8485 Approved
0.7485 Intermediate Similarity NPD5844 Phase 1
0.747 Intermediate Similarity NPD7473 Discontinued
0.7448 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD8150 Discontinued
0.7429 Intermediate Similarity NPD7741 Discontinued
0.7407 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD6232 Discontinued
0.7391 Intermediate Similarity NPD5951 Approved
0.7384 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD3764 Approved
0.7358 Intermediate Similarity NPD7458 Discontinued
0.7338 Intermediate Similarity NPD4198 Discontinued
0.7333 Intermediate Similarity NPD8127 Discontinued
0.7329 Intermediate Similarity NPD37 Approved
0.7301 Intermediate Similarity NPD4965 Approved
0.7301 Intermediate Similarity NPD4967 Phase 2
0.7301 Intermediate Similarity NPD4966 Approved
0.729 Intermediate Similarity NPD8166 Discontinued
0.7284 Intermediate Similarity NPD5761 Phase 2
0.7284 Intermediate Similarity NPD7819 Suspended
0.7284 Intermediate Similarity NPD5760 Phase 2
0.7273 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD7075 Discontinued
0.7251 Intermediate Similarity NPD7685 Pre-registration
0.7226 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD230 Phase 1
0.7215 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD2182 Approved
0.7205 Intermediate Similarity NPD4380 Phase 2
0.7203 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD7961 Discontinued
0.7179 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD6273 Approved
0.7143 Intermediate Similarity NPD3226 Approved
0.7117 Intermediate Similarity NPD6801 Discontinued
0.7108 Intermediate Similarity NPD6234 Discontinued
0.7107 Intermediate Similarity NPD2533 Approved
0.7107 Intermediate Similarity NPD2532 Approved
0.7107 Intermediate Similarity NPD2534 Approved
0.7099 Intermediate Similarity NPD6599 Discontinued
0.7083 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD7003 Approved
0.7069 Intermediate Similarity NPD8312 Approved
0.7069 Intermediate Similarity NPD8313 Approved
0.7063 Intermediate Similarity NPD9545 Approved
0.7055 Intermediate Similarity NPD7411 Suspended
0.7037 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD6591 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD7228 Approved
0.6994 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6987 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6974 Remote Similarity NPD6663 Approved
0.697 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6968 Remote Similarity NPD7305 Phase 1
0.6966 Remote Similarity NPD5125 Phase 3
0.6966 Remote Similarity NPD5126 Approved
0.6966 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6954 Remote Similarity NPD6765 Approved
0.6954 Remote Similarity NPD6764 Approved
0.6946 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6943 Remote Similarity NPD970 Clinical (unspecified phase)
0.6937 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6935 Remote Similarity NPD8320 Phase 1
0.6935 Remote Similarity NPD8319 Approved
0.6933 Remote Similarity NPD5736 Approved
0.6929 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6928 Remote Similarity NPD5402 Approved
0.6928 Remote Similarity NPD3817 Phase 2
0.6923 Remote Similarity NPD6100 Approved
0.6923 Remote Similarity NPD6099 Approved
0.6919 Remote Similarity NPD3751 Discontinued
0.6919 Remote Similarity NPD3818 Discontinued
0.6914 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6912 Remote Similarity NPD164 Approved
0.6909 Remote Similarity NPD1934 Approved
0.6906 Remote Similarity NPD6534 Approved
0.6906 Remote Similarity NPD6535 Approved
0.6901 Remote Similarity NPD6166 Phase 2
0.6901 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6901 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6894 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6894 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6886 Remote Similarity NPD7768 Phase 2
0.6885 Remote Similarity NPD7700 Phase 2
0.6885 Remote Similarity NPD7699 Phase 2
0.6882 Remote Similarity NPD7435 Discontinued
0.6882 Remote Similarity NPD7497 Discontinued
0.6879 Remote Similarity NPD7266 Discontinued
0.6879 Remote Similarity NPD2346 Discontinued
0.6871 Remote Similarity NPD6287 Discontinued
0.6867 Remote Similarity NPD1465 Phase 2
0.6864 Remote Similarity NPD5494 Approved
0.6861 Remote Similarity NPD5048 Discontinued
0.6857 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6855 Remote Similarity NPD3750 Approved
0.6852 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6839 Remote Similarity NPD7074 Phase 3
0.6832 Remote Similarity NPD6799 Approved
0.6831 Remote Similarity NPD6010 Discontinued
0.6824 Remote Similarity NPD7199 Phase 2
0.6824 Remote Similarity NPD6959 Discontinued
0.6815 Remote Similarity NPD5408 Approved
0.6815 Remote Similarity NPD5406 Approved
0.6815 Remote Similarity NPD2935 Discontinued
0.6815 Remote Similarity NPD5405 Approved
0.6815 Remote Similarity NPD5404 Approved
0.681 Remote Similarity NPD5403 Approved
0.6805 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6802 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6798 Remote Similarity NPD6785 Approved
0.6798 Remote Similarity NPD6784 Approved
0.6797 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6795 Remote Similarity NPD7097 Phase 1
0.679 Remote Similarity NPD7422 Clinical (unspecified phase)
0.679 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6784 Remote Similarity NPD3787 Discontinued
0.6783 Remote Similarity NPD690 Clinical (unspecified phase)
0.6782 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6782 Remote Similarity NPD7054 Approved
0.6771 Remote Similarity NPD8462 Phase 1
0.6766 Remote Similarity NPD8455 Phase 2
0.6766 Remote Similarity NPD2801 Approved
0.6761 Remote Similarity NPD7240 Approved
0.6761 Remote Similarity NPD7094 Approved
0.6761 Remote Similarity NPD6559 Discontinued
0.6761 Remote Similarity NPD6858 Approved
0.6759 Remote Similarity NPD7610 Discontinued
0.6753 Remote Similarity NPD7715 Approved
0.6753 Remote Similarity NPD7714 Approved
0.6752 Remote Similarity NPD7033 Discontinued
0.6752 Remote Similarity NPD2799 Discontinued
0.6752 Remote Similarity NPD1510 Phase 2
0.6752 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6746 Remote Similarity NPD3749 Approved
0.6743 Remote Similarity NPD7472 Approved
0.6741 Remote Similarity NPD1238 Approved
0.673 Remote Similarity NPD1549 Phase 2
0.6723 Remote Similarity NPD4338 Clinical (unspecified phase)
0.672 Remote Similarity NPD6778 Approved
0.672 Remote Similarity NPD6776 Approved
0.672 Remote Similarity NPD6779 Approved
0.672 Remote Similarity NPD6777 Approved
0.672 Remote Similarity NPD6782 Approved
0.672 Remote Similarity NPD6781 Approved
0.672 Remote Similarity NPD6780 Approved
0.6718 Remote Similarity NPD8404 Phase 2
0.6715 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6715 Remote Similarity NPD1929 Approved
0.6715 Remote Similarity NPD1930 Approved
0.6715 Remote Similarity NPD6647 Phase 2
0.6711 Remote Similarity NPD1608 Approved
0.6709 Remote Similarity NPD2796 Approved
0.6709 Remote Similarity NPD2438 Suspended
0.6702 Remote Similarity NPD7696 Phase 3
0.6702 Remote Similarity NPD7697 Approved
0.6702 Remote Similarity NPD7698 Approved
0.6689 Remote Similarity NPD1470 Approved
0.6688 Remote Similarity NPD2313 Discontinued
0.6687 Remote Similarity NPD5401 Approved
0.6686 Remote Similarity NPD3882 Suspended
0.6686 Remote Similarity NPD7229 Phase 3
0.6667 Remote Similarity NPD6355 Discontinued
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6005 Phase 3
0.6667 Remote Similarity NPD2067 Discontinued
0.6667 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1237 Approved
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD6002 Phase 3
0.6667 Remote Similarity NPD7874 Approved
0.6667 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7871 Phase 2

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3314493
ZINC  

Physicochemical Properties

Molecular Weight:  514.26
ALogP:  0.0592
MLogP:  3.77
XLogP:  5.392
# Rotatable Bonds:  16
Polar Surface Area:  122.66
# H-Bond Aceptor:  8
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  37

Download Data

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