Natural Product: NPC183122

Natural Product ID:  NPC183122
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H36O7
Standard InCHIKey:  AVFCIYBLYDYRES-CRBFZXEMSA-N
Standard InCHI:  InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)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
NPO6349 Celastrus orbiculatus Species Celastraceae Eukaryota Seeds PMID[18507472]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 2800 nM 24893224

  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 NPC183122 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 NPC283375
0.9923 High Similarity NPC210591
0.9923 High Similarity NPC475652
0.9923 High Similarity NPC214550
0.9847 High Similarity NPC147880
0.9847 High Similarity NPC4341
0.9847 High Similarity NPC473109
0.9847 High Similarity NPC43241
0.9847 High Similarity NPC473085
0.9847 High Similarity NPC473758
0.9847 High Similarity NPC473060
0.9847 High Similarity NPC200592
0.9847 High Similarity NPC476094
0.9847 High Similarity NPC211137
0.9847 High Similarity NPC473613
0.9847 High Similarity NPC473112
0.9847 High Similarity NPC184747
0.9847 High Similarity NPC48017
0.9847 High Similarity NPC473081
0.9767 High Similarity NPC474608
0.9692 High Similarity NPC17877
0.9692 High Similarity NPC195647
0.9692 High Similarity NPC66761
0.9692 High Similarity NPC291638
0.9692 High Similarity NPC472577
0.9627 High Similarity NPC139067
0.9627 High Similarity NPC270498
0.9627 High Similarity NPC473673
0.9627 High Similarity NPC177340
0.9627 High Similarity NPC191082
0.9627 High Similarity NPC475429
0.9627 High Similarity NPC147217
0.9627 High Similarity NPC163087
0.9627 High Similarity NPC246480
0.9556 High Similarity NPC25768
0.9556 High Similarity NPC11685
0.9556 High Similarity NPC476974
0.9556 High Similarity NPC472570
0.9556 High Similarity NPC51314
0.9556 High Similarity NPC67777
0.9556 High Similarity NPC95265
0.9556 High Similarity NPC470152
0.9556 High Similarity NPC472573
0.9556 High Similarity NPC57628
0.9556 High Similarity NPC95810
0.9556 High Similarity NPC470231
0.9556 High Similarity NPC188865
0.9556 High Similarity NPC70716
0.9556 High Similarity NPC125106
0.9556 High Similarity NPC475759
0.9556 High Similarity NPC472569
0.9556 High Similarity NPC241951
0.9556 High Similarity NPC163719
0.9556 High Similarity NPC475122
0.9485 High Similarity NPC469349
0.9485 High Similarity NPC470159
0.9485 High Similarity NPC70403
0.9485 High Similarity NPC177940
0.9485 High Similarity NPC158663
0.9485 High Similarity NPC184817
0.9485 High Similarity NPC472572
0.9485 High Similarity NPC471104
0.9485 High Similarity NPC29704
0.9485 High Similarity NPC171525
0.9485 High Similarity NPC473088
0.9485 High Similarity NPC174982
0.9485 High Similarity NPC200471
0.9485 High Similarity NPC472575
0.9485 High Similarity NPC472568
0.9485 High Similarity NPC472571
0.9485 High Similarity NPC96903
0.9485 High Similarity NPC470157
0.9485 High Similarity NPC476973
0.9457 High Similarity NPC147561
0.9403 High Similarity NPC90614
0.9403 High Similarity NPC100913
0.9403 High Similarity NPC275592
0.9403 High Similarity NPC97667
0.9403 High Similarity NPC171207
0.9348 High Similarity NPC281717
0.9333 High Similarity NPC291599
0.9333 High Similarity NPC27377
0.9333 High Similarity NPC97947
0.9333 High Similarity NPC87448
0.9333 High Similarity NPC41481
0.9333 High Similarity NPC16912
0.9333 High Similarity NPC472576
0.9333 High Similarity NPC118080
0.9281 High Similarity NPC476975
0.9281 High Similarity NPC301556
0.9281 High Similarity NPC270590
0.9281 High Similarity NPC471101
0.9281 High Similarity NPC473215
0.9281 High Similarity NPC266265
0.9281 High Similarity NPC92293
0.9275 High Similarity NPC474935
0.9259 High Similarity NPC477904
0.9259 High Similarity NPC183270
0.9214 High Similarity NPC470245
0.9214 High Similarity NPC473214
0.9214 High Similarity NPC254558
0.9203 High Similarity NPC472556
0.9191 High Similarity NPC224491
0.9149 High Similarity NPC470153
0.9065 High Similarity NPC471107
0.9065 High Similarity NPC471100
0.9058 High Similarity NPC91703
0.9037 High Similarity NPC472545
0.9037 High Similarity NPC472551
0.9 High Similarity NPC473082
0.8978 High Similarity NPC472547
0.8971 High Similarity NPC475373
0.8971 High Similarity NPC39549
0.8958 High Similarity NPC282239
0.8951 High Similarity NPC477905
0.8944 High Similarity NPC31829
0.8923 High Similarity NPC114927
0.8897 High Similarity NPC106895
0.8889 High Similarity NPC48929
0.8881 High Similarity NPC238370
0.8865 High Similarity NPC209592
0.8865 High Similarity NPC48599
0.8865 High Similarity NPC473602
0.8855 High Similarity NPC473110
0.8855 High Similarity NPC473111
0.8849 High Similarity NPC34012
0.8841 High Similarity NPC475400
0.8836 High Similarity NPC472393
0.8828 High Similarity NPC34066
0.8819 High Similarity NPC472548
0.8811 High Similarity NPC469448
0.8803 High Similarity NPC473760
0.8786 High Similarity NPC477894
0.8779 High Similarity NPC473083
0.8777 High Similarity NPC266374
0.8776 High Similarity NPC471102
0.8768 High Similarity NPC472395
0.8768 High Similarity NPC472371
0.8767 High Similarity NPC217091
0.876 High Similarity NPC311175
0.876 High Similarity NPC37641
0.875 High Similarity NPC471103
0.875 High Similarity NPC51602
0.8741 High Similarity NPC250046
0.8741 High Similarity NPC81698
0.8741 High Similarity NPC60509
0.8723 High Similarity NPC38696
0.8714 High Similarity NPC472546
0.8699 High Similarity NPC469422
0.8699 High Similarity NPC472549
0.8699 High Similarity NPC228204
0.8699 High Similarity NPC26033
0.8692 High Similarity NPC70973
0.8686 High Similarity NPC477893
0.8686 High Similarity NPC473399
0.8686 High Similarity NPC473216
0.8681 High Similarity NPC165260
0.8681 High Similarity NPC198455
0.8681 High Similarity NPC7095
0.8681 High Similarity NPC161239
0.8681 High Similarity NPC112216
0.8662 High Similarity NPC127857
0.8649 High Similarity NPC469399
0.8647 High Similarity NPC470753
0.8647 High Similarity NPC473220
0.863 High Similarity NPC472030
0.863 High Similarity NPC1173
0.863 High Similarity NPC472005
0.863 High Similarity NPC158333
0.863 High Similarity NPC265395
0.863 High Similarity NPC237549
0.863 High Similarity NPC249471
0.863 High Similarity NPC472022
0.863 High Similarity NPC77719
0.863 High Similarity NPC256142
0.863 High Similarity NPC304876
0.863 High Similarity NPC242262
0.863 High Similarity NPC473414
0.863 High Similarity NPC257213
0.8611 High Similarity NPC76103
0.8603 High Similarity NPC472394
0.8601 High Similarity NPC478263
0.8601 High Similarity NPC240115
0.86 High Similarity NPC472574
0.8592 High Similarity NPC34943
0.8571 High Similarity NPC112523
0.8571 High Similarity NPC114410
0.8571 High Similarity NPC473611
0.8571 High Similarity NPC470765
0.8571 High Similarity NPC473632
0.8571 High Similarity NPC469730
0.8571 High Similarity NPC132599
0.8551 High Similarity NPC477896
0.8542 High Similarity NPC217918
0.8542 High Similarity NPC132652
0.8533 High Similarity NPC476077
0.8531 High Similarity NPC311825
0.8531 High Similarity NPC92867
0.8531 High Similarity NPC478264
0.8531 High Similarity NPC125882

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC183122 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
0.8058 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.8027 Intermediate Similarity NPD7236 Approved
0.7763 Intermediate Similarity NPD7239 Suspended
0.7676 Intermediate Similarity NPD7008 Discontinued
0.7654 Intermediate Similarity NPD7799 Discontinued
0.7634 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD8434 Phase 2
0.744 Intermediate Similarity NPD8407 Phase 2
0.741 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD6273 Approved
0.7379 Intermediate Similarity NPD3764 Approved
0.7368 Intermediate Similarity NPD8435 Approved
0.7368 Intermediate Similarity NPD8361 Approved
0.7368 Intermediate Similarity NPD8360 Approved
0.7365 Intermediate Similarity NPD8368 Discontinued
0.7348 Intermediate Similarity NPD2182 Approved
0.7346 Intermediate Similarity NPD8127 Discontinued
0.7343 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD7961 Discontinued
0.7312 Intermediate Similarity NPD7058 Phase 2
0.7312 Intermediate Similarity NPD7057 Phase 3
0.7303 Intermediate Similarity NPD4628 Phase 3
0.7303 Intermediate Similarity NPD8166 Discontinued
0.7294 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7289 Intermediate Similarity NPD5844 Phase 1
0.7284 Intermediate Similarity NPD5494 Approved
0.7279 Intermediate Similarity NPD5951 Approved
0.7261 Intermediate Similarity NPD7458 Discontinued
0.7259 Intermediate Similarity NPD6858 Approved
0.7259 Intermediate Similarity NPD7094 Approved
0.7251 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6287 Discontinued
0.7226 Intermediate Similarity NPD4198 Discontinued
0.7216 Intermediate Similarity NPD8485 Approved
0.7194 Intermediate Similarity NPD7741 Discontinued
0.719 Intermediate Similarity NPD7003 Approved
0.7153 Intermediate Similarity NPD2629 Approved
0.7134 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1238 Approved
0.7125 Intermediate Similarity NPD37 Approved
0.7105 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD4965 Approved
0.7099 Intermediate Similarity NPD4967 Phase 2
0.7099 Intermediate Similarity NPD4966 Approved
0.7095 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD5126 Approved
0.7092 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD5125 Phase 3
0.7086 Intermediate Similarity NPD3748 Approved
0.7052 Intermediate Similarity NPD8150 Discontinued
0.7045 Intermediate Similarity NPD164 Approved
0.7032 Intermediate Similarity NPD6190 Approved
0.7012 Intermediate Similarity NPD6234 Discontinued
0.7006 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6599 Discontinued
0.7 Intermediate Similarity NPD7610 Discontinued
0.6994 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6994 Remote Similarity NPD7768 Phase 2
0.6989 Remote Similarity NPD7879 Clinical (unspecified phase)
0.698 Remote Similarity NPD7713 Phase 3
0.6978 Remote Similarity NPD7497 Discontinued
0.6975 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7819 Suspended
0.6968 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6964 Remote Similarity NPD7473 Discontinued
0.6963 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6962 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6937 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6933 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6928 Remote Similarity NPD5406 Approved
0.6928 Remote Similarity NPD5405 Approved
0.6928 Remote Similarity NPD2438 Suspended
0.6928 Remote Similarity NPD5404 Approved
0.6928 Remote Similarity NPD5408 Approved
0.6923 Remote Similarity NPD7228 Approved
0.6912 Remote Similarity NPD2067 Discontinued
0.6903 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6886 Remote Similarity NPD6232 Discontinued
0.6879 Remote Similarity NPD8313 Approved
0.6879 Remote Similarity NPD8312 Approved
0.6875 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6871 Remote Similarity NPD5761 Phase 2
0.6871 Remote Similarity NPD5760 Phase 2
0.687 Remote Similarity NPD7798 Approved
0.6867 Remote Similarity NPD6663 Approved
0.6867 Remote Similarity NPD8032 Phase 2
0.6859 Remote Similarity NPD3750 Approved
0.6848 Remote Similarity NPD7075 Discontinued
0.6835 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6829 Remote Similarity NPD5402 Approved
0.6824 Remote Similarity NPD5736 Approved
0.6821 Remote Similarity NPD2979 Phase 3
0.6818 Remote Similarity NPD2796 Approved
0.6818 Remote Similarity NPD2935 Discontinued
0.6815 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6807 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6792 Remote Similarity NPD2534 Approved
0.6792 Remote Similarity NPD2532 Approved
0.6792 Remote Similarity NPD2533 Approved
0.679 Remote Similarity NPD4380 Phase 2
0.6786 Remote Similarity NPD690 Clinical (unspecified phase)
0.6779 Remote Similarity NPD6832 Phase 2
0.6776 Remote Similarity NPD6355 Discontinued
0.6774 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6774 Remote Similarity NPD2346 Discontinued
0.6768 Remote Similarity NPD8455 Phase 2
0.6763 Remote Similarity NPD7240 Approved
0.6763 Remote Similarity NPD6764 Approved
0.6763 Remote Similarity NPD6765 Approved
0.6748 Remote Similarity NPD7411 Suspended
0.6735 Remote Similarity NPD5667 Approved
0.673 Remote Similarity NPD6799 Approved
0.6728 Remote Similarity NPD3226 Approved
0.6727 Remote Similarity NPD3817 Phase 2
0.6727 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6716 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6716 Remote Similarity NPD1929 Approved
0.6716 Remote Similarity NPD1930 Approved
0.6712 Remote Similarity NPD3972 Approved
0.6711 Remote Similarity NPD4307 Phase 2
0.6708 Remote Similarity NPD5403 Approved
0.6707 Remote Similarity NPD6801 Discontinued
0.6688 Remote Similarity NPD7097 Phase 1
0.6687 Remote Similarity NPD5401 Approved
0.6687 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7266 Discontinued
0.6667 Remote Similarity NPD7685 Pre-registration
0.6667 Remote Similarity NPD6559 Discontinued
0.6667 Remote Similarity NPD230 Phase 1
0.6647 Remote Similarity NPD3749 Approved
0.6646 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6646 Remote Similarity NPD4110 Phase 3
0.6646 Remote Similarity NPD6873 Phase 2
0.6646 Remote Similarity NPD6385 Approved
0.6646 Remote Similarity NPD6386 Approved
0.6645 Remote Similarity NPD6233 Phase 2
0.6645 Remote Similarity NPD2799 Discontinued
0.6645 Remote Similarity NPD7715 Approved
0.6645 Remote Similarity NPD7714 Approved
0.6644 Remote Similarity NPD1281 Approved
0.6641 Remote Similarity NPD1989 Approved
0.663 Remote Similarity NPD6535 Approved
0.663 Remote Similarity NPD6534 Approved
0.6627 Remote Similarity NPD7199 Phase 2
0.6627 Remote Similarity NPD6959 Discontinued
0.6623 Remote Similarity NPD7095 Approved
0.6622 Remote Similarity NPD1876 Approved
0.6621 Remote Similarity NPD17 Approved
0.6619 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6615 Remote Similarity NPD1202 Approved
0.6613 Remote Similarity NPD7435 Discontinued
0.6612 Remote Similarity NPD7700 Phase 2
0.6612 Remote Similarity NPD7699 Phase 2
0.661 Remote Similarity NPD6784 Approved
0.661 Remote Similarity NPD6785 Approved
0.6609 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6608 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6607 Remote Similarity NPD919 Approved
0.6606 Remote Similarity NPD1934 Approved
0.6605 Remote Similarity NPD920 Approved
0.6599 Remote Similarity NPD6637 Approved
0.6597 Remote Similarity NPD9545 Approved
0.6597 Remote Similarity NPD8462 Phase 1
0.6588 Remote Similarity NPD7229 Phase 3
0.6585 Remote Similarity NPD7028 Phase 2
0.6584 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6581 Remote Similarity NPD2569 Approved
0.6581 Remote Similarity NPD2567 Approved
0.6579 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6579 Remote Similarity NPD2313 Discontinued
0.6579 Remote Similarity NPD6798 Discontinued
0.6578 Remote Similarity NPD8320 Phase 1
0.6578 Remote Similarity NPD8319 Approved
0.6561 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6561 Remote Similarity NPD6002 Phase 3
0.6561 Remote Similarity NPD6004 Phase 3
0.6561 Remote Similarity NPD6005 Phase 3
0.6561 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6558 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6558 Remote Similarity NPD1933 Approved
0.6552 Remote Similarity NPD5585 Approved
0.6552 Remote Similarity NPD3025 Approved
0.6552 Remote Similarity NPD3024 Approved
0.655 Remote Similarity NPD7184 Clinical (unspecified phase)
0.655 Remote Similarity NPD5242 Approved
0.6548 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4308 Phase 3
0.6533 Remote Similarity NPD2798 Approved
0.6532 Remote Similarity NPD7177 Discontinued
0.6532 Remote Similarity NPD3818 Discontinued
0.6527 Remote Similarity NPD5353 Approved
0.6519 Remote Similarity NPD970 Clinical (unspecified phase)
0.6513 Remote Similarity NPD6039 Approved
0.6512 Remote Similarity NPD6166 Phase 2

Structure

External Identifiers

PubChem CID   44561176
ChEMBL   CHEMBL452540
ZINC  

Physicochemical Properties

Molecular Weight:  520.25
ALogP:  0.0632
MLogP:  4.1
XLogP:  8.582
# Rotatable Bonds:  13
Polar Surface Area:  88.13
# H-Bond Aceptor:  7
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  38

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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