Natural Product: NPC475759

Natural Product ID:  NPC475759
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Celafolin D-2
Molecular Formula:   C31H36O8
Standard InCHIKey:  UUBGPQONOFTRCE-DVLONLDQSA-N
Standard InCHI:  InChI=1S/C31H36O8/c1-18-16-17-22(37-27(34)20-12-8-6-9-13-20)30(5)26(38-28(35)21-14-10-7-11-15-21)24(33)23-25(36-19(2)32)31(18,30)39-29(23,3)4/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24-,25-,26-,30+,31-/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC(=O)c1ccccc1)C)OC(=O)c1ccccc1
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
NPO31542 Celastrus stephanotiifolius Species Celastraceae Eukaryota PMID[8350085]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 81.1 % 6747989
NPT2 Others Unspecified Activity = 39.3 % 12027764
NPT80 Cell Line Raji Homo sapiens Activity > 80 % 22705001
NPT80 Cell Line Raji Homo sapiens Activity = 60 % PubChem BioAssay data set
NPT2 Others Unspecified Activity = 100 % 12880316
NPT80 Cell Line Raji Homo sapiens Activity > 80 % 10.6019/CHEMBL1201861
NPT2 Others Unspecified Activity = 0 % 15711537
NPT80 Cell Line Raji Homo sapiens Activity > 80 % 23910596

  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 NPC475759 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 NPC470152
1.0 High Similarity NPC241951
0.9926 High Similarity NPC472568
0.9926 High Similarity NPC471104
0.9926 High Similarity NPC473088
0.9926 High Similarity NPC171525
0.9926 High Similarity NPC70403
0.9926 High Similarity NPC174982
0.9926 High Similarity NPC472575
0.9926 High Similarity NPC29704
0.9926 High Similarity NPC472571
0.9926 High Similarity NPC163087
0.9926 High Similarity NPC472572
0.9926 High Similarity NPC96903
0.9926 High Similarity NPC470159
0.9926 High Similarity NPC184817
0.9926 High Similarity NPC470157
0.9926 High Similarity NPC200471
0.9926 High Similarity NPC177940
0.9926 High Similarity NPC158663
0.9926 High Similarity NPC476973
0.9926 High Similarity NPC469349
0.9853 High Similarity NPC188865
0.9853 High Similarity NPC95265
0.9853 High Similarity NPC163719
0.9853 High Similarity NPC25768
0.9853 High Similarity NPC472573
0.9853 High Similarity NPC70716
0.9853 High Similarity NPC475122
0.9853 High Similarity NPC57628
0.9853 High Similarity NPC125106
0.9853 High Similarity NPC11685
0.9853 High Similarity NPC476974
0.9853 High Similarity NPC472570
0.9853 High Similarity NPC472569
0.9853 High Similarity NPC95810
0.9778 High Similarity NPC27377
0.9778 High Similarity NPC118080
0.9778 High Similarity NPC291599
0.9778 High Similarity NPC41481
0.9778 High Similarity NPC97947
0.9778 High Similarity NPC472576
0.9778 High Similarity NPC87448
0.9712 High Similarity NPC476975
0.9712 High Similarity NPC471101
0.9712 High Similarity NPC266265
0.9712 High Similarity NPC301556
0.9712 High Similarity NPC92293
0.9712 High Similarity NPC270590
0.9704 High Similarity NPC275592
0.9704 High Similarity NPC171207
0.9704 High Similarity NPC97667
0.9704 High Similarity NPC90614
0.9704 High Similarity NPC100913
0.9643 High Similarity NPC473214
0.9643 High Similarity NPC470245
0.964 High Similarity NPC281717
0.9638 High Similarity NPC472556
0.9632 High Similarity NPC16912
0.9574 High Similarity NPC470153
0.9571 High Similarity NPC473215
0.9568 High Similarity NPC474935
0.9559 High Similarity NPC476094
0.9559 High Similarity NPC473060
0.9559 High Similarity NPC48017
0.9559 High Similarity NPC473085
0.9559 High Similarity NPC43241
0.9559 High Similarity NPC473081
0.9559 High Similarity NPC473758
0.9559 High Similarity NPC147880
0.9559 High Similarity NPC473109
0.9559 High Similarity NPC473613
0.9559 High Similarity NPC473112
0.9559 High Similarity NPC200592
0.9559 High Similarity NPC211137
0.9559 High Similarity NPC184747
0.9559 High Similarity NPC4341
0.9556 High Similarity NPC283375
0.9556 High Similarity NPC183122
0.9485 High Similarity NPC210591
0.9485 High Similarity NPC214550
0.9485 High Similarity NPC475652
0.9416 High Similarity NPC472547
0.9407 High Similarity NPC291638
0.9407 High Similarity NPC66761
0.9407 High Similarity NPC472577
0.9407 High Similarity NPC195647
0.9407 High Similarity NPC17877
0.9371 High Similarity NPC477905
0.9353 High Similarity NPC139067
0.9353 High Similarity NPC246480
0.9353 High Similarity NPC91703
0.9353 High Similarity NPC147217
0.9353 High Similarity NPC473673
0.9353 High Similarity NPC270498
0.9353 High Similarity NPC177340
0.9353 High Similarity NPC475429
0.9353 High Similarity NPC191082
0.9348 High Similarity NPC224491
0.9333 High Similarity NPC474608
0.931 High Similarity NPC106895
0.9291 High Similarity NPC473602
0.9286 High Similarity NPC51314
0.9286 High Similarity NPC67777
0.9286 High Similarity NPC470231
0.9281 High Similarity NPC34012
0.927 High Similarity NPC39549
0.9241 High Similarity NPC34066
0.9241 High Similarity NPC282239
0.9236 High Similarity NPC472548
0.9231 High Similarity NPC469448
0.9197 High Similarity NPC472551
0.9197 High Similarity NPC472545
0.9167 High Similarity NPC471103
0.9161 High Similarity NPC81698
0.9161 High Similarity NPC250046
0.9161 High Similarity NPC60509
0.9149 High Similarity NPC38696
0.9116 High Similarity NPC472393
0.911 High Similarity NPC26033
0.911 High Similarity NPC472549
0.911 High Similarity NPC228204
0.911 High Similarity NPC469422
0.9097 High Similarity NPC165260
0.9097 High Similarity NPC7095
0.9097 High Similarity NPC31829
0.9097 High Similarity NPC198455
0.9097 High Similarity NPC161239
0.9091 High Similarity NPC473760
0.9078 High Similarity NPC477894
0.9054 High Similarity NPC471102
0.9054 High Similarity NPC469399
0.9051 High Similarity NPC48929
0.9048 High Similarity NPC217091
0.9041 High Similarity NPC472030
0.9041 High Similarity NPC472005
0.9041 High Similarity NPC265395
0.9041 High Similarity NPC257213
0.9041 High Similarity NPC256142
0.9041 High Similarity NPC242262
0.9041 High Similarity NPC237549
0.9041 High Similarity NPC249471
0.9041 High Similarity NPC304876
0.9041 High Similarity NPC472022
0.9041 High Similarity NPC1173
0.9041 High Similarity NPC158333
0.9041 High Similarity NPC473414
0.9037 High Similarity NPC147561
0.9034 High Similarity NPC51602
0.9021 High Similarity NPC209592
0.9021 High Similarity NPC240115
0.9021 High Similarity NPC48599
0.9014 High Similarity NPC34943
0.9007 High Similarity NPC472546
0.9 High Similarity NPC183270
0.9 High Similarity NPC477904
0.898 High Similarity NPC114410
0.898 High Similarity NPC132599
0.898 High Similarity NPC469730
0.898 High Similarity NPC112523
0.898 High Similarity NPC473632
0.8966 High Similarity NPC112216
0.8966 High Similarity NPC254558
0.8958 High Similarity NPC217918
0.8951 High Similarity NPC127857
0.8951 High Similarity NPC311825
0.8951 High Similarity NPC92867
0.8936 High Similarity NPC266374
0.8912 High Similarity NPC472657
0.8912 High Similarity NPC77719
0.8912 High Similarity NPC472658
0.8904 High Similarity NPC469415
0.8889 High Similarity NPC478263
0.8889 High Similarity NPC20255
0.8873 High Similarity NPC192658
0.8873 High Similarity NPC182869
0.8867 High Similarity NPC477623
0.8859 High Similarity NPC322048
0.8859 High Similarity NPC318447
0.8859 High Similarity NPC469417
0.8859 High Similarity NPC469771
0.8851 High Similarity NPC473670
0.8851 High Similarity NPC21410
0.8851 High Similarity NPC469398
0.8851 High Similarity NPC473611
0.8849 High Similarity NPC477893
0.8849 High Similarity NPC477896
0.8836 High Similarity NPC222102
0.8836 High Similarity NPC91730
0.8836 High Similarity NPC476173
0.8836 High Similarity NPC303429
0.8819 High Similarity NPC125882
0.8819 High Similarity NPC478264
0.8819 High Similarity NPC471100
0.8819 High Similarity NPC471107
0.8815 High Similarity NPC476971
0.8815 High Similarity NPC476972
0.8808 High Similarity NPC476077
0.8794 High Similarity NPC9905
0.8792 High Similarity NPC323001

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475759 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
0.8188 Intermediate Similarity NPD7236 Approved
0.8099 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD7239 Suspended
0.7975 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7914 Intermediate Similarity NPD7799 Discontinued
0.7811 Intermediate Similarity NPD8434 Phase 2
0.7798 Intermediate Similarity NPD8407 Phase 2
0.7725 Intermediate Similarity NPD8368 Discontinued
0.7724 Intermediate Similarity NPD7008 Discontinued
0.7719 Intermediate Similarity NPD8361 Approved
0.7719 Intermediate Similarity NPD8435 Approved
0.7719 Intermediate Similarity NPD8360 Approved
0.7607 Intermediate Similarity NPD8127 Discontinued
0.7602 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD4628 Phase 3
0.7578 Intermediate Similarity NPD7058 Phase 2
0.7578 Intermediate Similarity NPD7057 Phase 3
0.7564 Intermediate Similarity NPD6273 Approved
0.7557 Intermediate Similarity NPD8485 Approved
0.7544 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7517 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD8166 Discontinued
0.7464 Intermediate Similarity NPD2629 Approved
0.744 Intermediate Similarity NPD5844 Phase 1
0.7432 Intermediate Similarity NPD3764 Approved
0.743 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD6190 Approved
0.741 Intermediate Similarity NPD4198 Discontinued
0.7399 Intermediate Similarity NPD8150 Discontinued
0.7394 Intermediate Similarity NPD5126 Approved
0.7394 Intermediate Similarity NPD5125 Phase 3
0.7391 Intermediate Similarity NPD37 Approved
0.7383 Intermediate Similarity NPD7961 Discontinued
0.7376 Intermediate Similarity NPD7741 Discontinued
0.7362 Intermediate Similarity NPD4965 Approved
0.7362 Intermediate Similarity NPD4967 Phase 2
0.7362 Intermediate Similarity NPD4966 Approved
0.7338 Intermediate Similarity NPD5951 Approved
0.7333 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.733 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD7458 Discontinued
0.7299 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD7228 Approved
0.7273 Intermediate Similarity NPD6234 Discontinued
0.7256 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD7003 Approved
0.7225 Intermediate Similarity NPD8312 Approved
0.7225 Intermediate Similarity NPD8313 Approved
0.717 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD4380 Phase 2
0.7153 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD8455 Phase 2
0.7134 Intermediate Similarity NPD7819 Suspended
0.7134 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD7497 Discontinued
0.7119 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD7473 Discontinued
0.711 Intermediate Similarity NPD7240 Approved
0.7108 Intermediate Similarity NPD7075 Discontinued
0.7103 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD6591 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD5402 Approved
0.7089 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD7610 Discontinued
0.7055 Intermediate Similarity NPD6599 Discontinued
0.7051 Intermediate Similarity NPD7266 Discontinued
0.7048 Intermediate Similarity NPD7768 Phase 2
0.7041 Intermediate Similarity NPD6232 Discontinued
0.7034 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD5760 Phase 2
0.703 Intermediate Similarity NPD5761 Phase 2
0.7029 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD2182 Approved
0.7025 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD5494 Approved
0.7011 Intermediate Similarity NPD7685 Pre-registration
0.7011 Intermediate Similarity NPD6559 Discontinued
0.6987 Remote Similarity NPD5406 Approved
0.6987 Remote Similarity NPD5404 Approved
0.6987 Remote Similarity NPD5405 Approved
0.6987 Remote Similarity NPD5408 Approved
0.6982 Remote Similarity NPD7199 Phase 2
0.6975 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6975 Remote Similarity NPD5403 Approved
0.697 Remote Similarity NPD6801 Discontinued
0.6962 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6961 Remote Similarity NPD6535 Approved
0.6961 Remote Similarity NPD6534 Approved
0.6957 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6957 Remote Similarity NPD5401 Approved
0.6954 Remote Similarity NPD7993 Clinical (unspecified phase)
0.695 Remote Similarity NPD6858 Approved
0.695 Remote Similarity NPD7094 Approved
0.6948 Remote Similarity NPD6355 Discontinued
0.694 Remote Similarity NPD7699 Phase 2
0.694 Remote Similarity NPD7700 Phase 2
0.6939 Remote Similarity NPD6287 Discontinued
0.6935 Remote Similarity NPD7435 Discontinued
0.6929 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6663 Approved
0.6918 Remote Similarity NPD3750 Approved
0.6914 Remote Similarity NPD6765 Approved
0.6914 Remote Similarity NPD6764 Approved
0.6911 Remote Similarity NPD8462 Phase 1
0.6909 Remote Similarity NPD7411 Suspended
0.6905 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6898 Remote Similarity NPD8319 Approved
0.6898 Remote Similarity NPD8320 Phase 1
0.6894 Remote Similarity NPD6143 Clinical (unspecified phase)
0.689 Remote Similarity NPD3226 Approved
0.6887 Remote Similarity NPD5736 Approved
0.6886 Remote Similarity NPD3817 Phase 2
0.6886 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6879 Remote Similarity NPD2935 Discontinued
0.6879 Remote Similarity NPD3818 Discontinued
0.686 Remote Similarity NPD6168 Clinical (unspecified phase)
0.686 Remote Similarity NPD6167 Clinical (unspecified phase)
0.686 Remote Similarity NPD6166 Phase 2
0.6859 Remote Similarity NPD7097 Phase 1
0.6853 Remote Similarity NPD690 Clinical (unspecified phase)
0.6852 Remote Similarity NPD2533 Approved
0.6852 Remote Similarity NPD2532 Approved
0.6852 Remote Similarity NPD2534 Approved
0.6839 Remote Similarity NPD230 Phase 1
0.6835 Remote Similarity NPD2346 Discontinued
0.6835 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6826 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6233 Phase 2
0.6818 Remote Similarity NPD7714 Approved
0.6818 Remote Similarity NPD7715 Approved
0.6815 Remote Similarity NPD3748 Approved
0.6815 Remote Similarity NPD1238 Approved
0.6802 Remote Similarity NPD7184 Clinical (unspecified phase)
0.68 Remote Similarity NPD7074 Phase 3
0.6797 Remote Similarity NPD7095 Approved
0.6791 Remote Similarity NPD6823 Phase 2
0.679 Remote Similarity NPD6799 Approved
0.6788 Remote Similarity NPD1929 Approved
0.6788 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6788 Remote Similarity NPD1930 Approved
0.6784 Remote Similarity NPD6959 Discontinued
0.6783 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6782 Approved
0.6774 Remote Similarity NPD6776 Approved
0.6774 Remote Similarity NPD6779 Approved
0.6774 Remote Similarity NPD6778 Approved
0.6774 Remote Similarity NPD6777 Approved
0.6774 Remote Similarity NPD6781 Approved
0.6774 Remote Similarity NPD6780 Approved
0.6772 Remote Similarity NPD2438 Suspended
0.6769 Remote Similarity NPD8404 Phase 2
0.6766 Remote Similarity NPD1934 Approved
0.6763 Remote Similarity NPD7852 Clinical (unspecified phase)
0.676 Remote Similarity NPD6785 Approved
0.676 Remote Similarity NPD6784 Approved
0.6753 Remote Similarity NPD6798 Discontinued
0.6748 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6748 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6744 Remote Similarity NPD3787 Discontinued
0.6743 Remote Similarity NPD7054 Approved
0.6743 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6739 Remote Similarity NPD164 Approved
0.673 Remote Similarity NPD6002 Phase 3
0.673 Remote Similarity NPD6005 Phase 3
0.673 Remote Similarity NPD6003 Clinical (unspecified phase)
0.673 Remote Similarity NPD6006 Clinical (unspecified phase)
0.673 Remote Similarity NPD5763 Approved
0.673 Remote Similarity NPD6004 Phase 3
0.673 Remote Similarity NPD5762 Approved
0.6726 Remote Similarity NPD1465 Phase 2
0.6719 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6719 Remote Similarity NPD7874 Approved
0.671 Remote Similarity NPD7713 Phase 3
0.6709 Remote Similarity NPD2799 Discontinued
0.6708 Remote Similarity NPD4110 Phase 3
0.6708 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6707 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6706 Remote Similarity NPD3749 Approved
0.6705 Remote Similarity NPD7472 Approved
0.6686 Remote Similarity NPD3751 Discontinued
0.6685 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6647 Phase 2
0.6667 Remote Similarity NPD7696 Phase 3
0.6667 Remote Similarity NPD4140 Approved
0.6667 Remote Similarity NPD7697 Approved
0.6667 Remote Similarity NPD7698 Approved
0.6667 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9545 Approved
0.6647 Remote Similarity NPD3882 Suspended
0.6647 Remote Similarity NPD7028 Phase 2
0.6647 Remote Similarity NPD7229 Phase 3
0.6645 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6645 Remote Similarity NPD2313 Discontinued
0.6643 Remote Similarity NPD6685 Approved
0.6632 Remote Similarity NPD7870 Phase 2
0.6632 Remote Similarity NPD7871 Phase 2
0.663 Remote Similarity NPD6212 Phase 3

Structure

External Identifiers

PubChem CID   44584406
ChEMBL   CHEMBL514742
ZINC  

Physicochemical Properties

Molecular Weight:  536.24
ALogP:  -0.7031
MLogP:  3.99
XLogP:  7.552
# Rotatable Bonds:  14
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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