Natural Product: NPC51602

Natural Product ID:  NPC51602
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H38O15
Standard InCHIKey:  HNMUJSYNSSRGMA-YLRXUSRQSA-N
Standard InCHI:  InChI=1S/C32H38O15/c1-15(33)41-14-31-25(44-18(4)36)22(38)21-24(43-17(3)35)32(31,47-29(21,6)7)30(8,40)26(45-19(5)37)23(42-16(2)34)27(31)46-28(39)20-12-10-9-11-13-20/h9-13,21,23-27,40H,14H2,1-8H3/t21-,23+,24-,25-,26+,27+,30+,31-,32+/m1/s1
Canonical SMILES:  CC(=O)OC[C@@]12[C@H](OC(=O)C)C(=O)[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@]([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)(C)O)OC(=O)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
NPO33107 zinowiewia costaricensis Species Celastraceae Eukaryota PMID[15974580]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 51.7 % 17585747
NPT2 Others Unspecified Activity = 100 % 25894905
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 23978065
NPT2 Others Unspecified Activity = 10.3 % 21397370
NPT886 Cell Line NIH3T3 Mus musculus Ki = 6517 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified Activity = 80.3 % 19445517

  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 NPC51602 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
0.9859 High Similarity NPC471103
0.9792 High Similarity NPC282239
0.9724 High Similarity NPC106895
0.9658 High Similarity NPC472393
0.9655 High Similarity NPC473670
0.9655 High Similarity NPC21410
0.9645 High Similarity NPC127857
0.9645 High Similarity NPC471107
0.9645 High Similarity NPC471100
0.9592 High Similarity NPC471102
0.9589 High Similarity NPC217091
0.9514 High Similarity NPC254558
0.9514 High Similarity NPC112216
0.9514 High Similarity NPC7095
0.9448 High Similarity NPC306799
0.9448 High Similarity NPC101043
0.9444 High Similarity NPC81698
0.9444 High Similarity NPC250046
0.9444 High Similarity NPC60509
0.9388 High Similarity NPC228204
0.9388 High Similarity NPC472549
0.9388 High Similarity NPC26033
0.9379 High Similarity NPC470245
0.9379 High Similarity NPC473214
0.9379 High Similarity NPC161239
0.9379 High Similarity NPC165260
0.9379 High Similarity NPC198455
0.9362 High Similarity NPC16912
0.932 High Similarity NPC158333
0.932 High Similarity NPC1173
0.932 High Similarity NPC472022
0.932 High Similarity NPC265395
0.932 High Similarity NPC242262
0.932 High Similarity NPC237549
0.932 High Similarity NPC472030
0.932 High Similarity NPC256142
0.932 High Similarity NPC473414
0.932 High Similarity NPC257213
0.932 High Similarity NPC219419
0.932 High Similarity NPC472005
0.932 High Similarity NPC77719
0.932 High Similarity NPC249471
0.932 High Similarity NPC304876
0.9315 High Similarity NPC470153
0.931 High Similarity NPC473215
0.931 High Similarity NPC476975
0.9301 High Similarity NPC80895
0.9301 High Similarity NPC471912
0.9296 High Similarity NPC182869
0.9291 High Similarity NPC171207
0.9291 High Similarity NPC97667
0.9257 High Similarity NPC114357
0.9257 High Similarity NPC155329
0.9257 High Similarity NPC259144
0.9257 High Similarity NPC114410
0.9257 High Similarity NPC112523
0.9252 High Similarity NPC472548
0.9252 High Similarity NPC477905
0.9236 High Similarity NPC301946
0.9236 High Similarity NPC277053
0.9225 High Similarity NPC118080
0.9225 High Similarity NPC472576
0.9225 High Similarity NPC27377
0.9225 High Similarity NPC97947
0.9225 High Similarity NPC87448
0.9225 High Similarity NPC41481
0.9225 High Similarity NPC291599
0.9189 High Similarity NPC11588
0.9189 High Similarity NPC229545
0.9189 High Similarity NPC248265
0.9189 High Similarity NPC134685
0.9167 High Similarity NPC472569
0.9167 High Similarity NPC95265
0.9167 High Similarity NPC470231
0.9167 High Similarity NPC70716
0.9167 High Similarity NPC472570
0.9167 High Similarity NPC125106
0.9167 High Similarity NPC95810
0.9167 High Similarity NPC472573
0.9167 High Similarity NPC188865
0.9167 High Similarity NPC163719
0.9167 High Similarity NPC25768
0.9167 High Similarity NPC11685
0.9167 High Similarity NPC476974
0.9167 High Similarity NPC57628
0.9161 High Similarity NPC472546
0.9155 High Similarity NPC90614
0.9155 High Similarity NPC100913
0.9155 High Similarity NPC275592
0.9133 High Similarity NPC469771
0.9128 High Similarity NPC473611
0.9116 High Similarity NPC91730
0.9103 High Similarity NPC473088
0.9103 High Similarity NPC158663
0.9103 High Similarity NPC96903
0.9103 High Similarity NPC171525
0.9103 High Similarity NPC472575
0.9103 High Similarity NPC472568
0.9103 High Similarity NPC470157
0.9103 High Similarity NPC200471
0.9103 High Similarity NPC470159
0.9103 High Similarity NPC472571
0.9103 High Similarity NPC471104
0.9103 High Similarity NPC184817
0.9103 High Similarity NPC174982
0.9103 High Similarity NPC29704
0.9103 High Similarity NPC472572
0.9103 High Similarity NPC177940
0.9103 High Similarity NPC469349
0.9103 High Similarity NPC70403
0.9103 High Similarity NPC476973
0.9067 High Similarity NPC11410
0.9054 High Similarity NPC197037
0.9041 High Similarity NPC474935
0.9041 High Similarity NPC477737
0.9034 High Similarity NPC475122
0.9034 High Similarity NPC241951
0.9034 High Similarity NPC470152
0.9034 High Similarity NPC475759
0.902 High Similarity NPC55744
0.9007 High Similarity NPC291638
0.9007 High Similarity NPC472577
0.9007 High Similarity NPC195647
0.9007 High Similarity NPC17877
0.9007 High Similarity NPC66761
0.9 High Similarity NPC132599
0.9 High Similarity NPC473632
0.9 High Similarity NPC469730
0.9 High Similarity NPC251139
0.898 High Similarity NPC281717
0.898 High Similarity NPC217918
0.8974 High Similarity NPC102465
0.8966 High Similarity NPC477894
0.8966 High Similarity NPC163087
0.8961 High Similarity NPC66193
0.8947 High Similarity NPC469399
0.894 High Similarity NPC70344
0.8936 High Similarity NPC474608
0.8933 High Similarity NPC133430
0.8933 High Similarity NPC469477
0.8919 High Similarity NPC270590
0.8919 High Similarity NPC301556
0.8919 High Similarity NPC92293
0.8919 High Similarity NPC471101
0.8919 High Similarity NPC266265
0.8903 High Similarity NPC471493
0.8903 High Similarity NPC471134
0.8897 High Similarity NPC34012
0.8896 High Similarity NPC477188
0.8896 High Similarity NPC477190
0.8896 High Similarity NPC43304
0.8889 High Similarity NPC473109
0.8889 High Similarity NPC476094
0.8889 High Similarity NPC473060
0.8889 High Similarity NPC473613
0.8889 High Similarity NPC473085
0.8889 High Similarity NPC48017
0.8889 High Similarity NPC184747
0.8889 High Similarity NPC200592
0.8889 High Similarity NPC43241
0.8889 High Similarity NPC473758
0.8889 High Similarity NPC4341
0.8889 High Similarity NPC473081
0.8889 High Similarity NPC473112
0.8889 High Similarity NPC472547
0.8889 High Similarity NPC211137
0.8889 High Similarity NPC477904
0.8889 High Similarity NPC183270
0.8889 High Similarity NPC147880
0.8882 High Similarity NPC469417
0.8867 High Similarity NPC138641
0.8867 High Similarity NPC22571
0.8867 High Similarity NPC469648
0.8867 High Similarity NPC283875
0.8867 High Similarity NPC469647
0.8846 High Similarity NPC61891
0.8844 High Similarity NPC472556
0.8839 High Similarity NPC329960
0.8839 High Similarity NPC150893
0.8839 High Similarity NPC295408
0.8831 High Similarity NPC476077
0.8828 High Similarity NPC224491
0.8819 High Similarity NPC210591
0.8819 High Similarity NPC214550
0.8819 High Similarity NPC475652
0.8811 High Similarity NPC472551
0.8811 High Similarity NPC472545
0.8797 High Similarity NPC477471
0.8797 High Similarity NPC477473
0.8797 High Similarity NPC477466
0.8797 High Similarity NPC477469
0.8784 High Similarity NPC469513
0.8784 High Similarity NPC475552
0.8758 High Similarity NPC477735
0.875 High Similarity NPC283375
0.875 High Similarity NPC183122
0.875 High Similarity NPC39549
0.8742 High Similarity NPC145649
0.8742 High Similarity NPC233581
0.8741 High Similarity NPC477896

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC51602 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
0.8485 Intermediate Similarity NPD8407 Phase 2
0.8415 Intermediate Similarity NPD8368 Discontinued
0.8395 Intermediate Similarity NPD7799 Discontinued
0.8344 Intermediate Similarity NPD7236 Approved
0.8274 Intermediate Similarity NPD8434 Phase 2
0.8194 Intermediate Similarity NPD7239 Suspended
0.8176 Intermediate Similarity NPD8435 Approved
0.807 Intermediate Similarity NPD8361 Approved
0.807 Intermediate Similarity NPD8360 Approved
0.7973 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7898 Intermediate Similarity NPD8485 Approved
0.7849 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD8150 Discontinued
0.773 Intermediate Similarity NPD7057 Phase 3
0.773 Intermediate Similarity NPD7058 Phase 2
0.767 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD6190 Approved
0.7576 Intermediate Similarity NPD7075 Discontinued
0.755 Intermediate Similarity NPD7961 Discontinued
0.7531 Intermediate Similarity NPD6599 Discontinued
0.7465 Intermediate Similarity NPD4198 Discontinued
0.7407 Intermediate Similarity NPD8462 Phase 1
0.7394 Intermediate Similarity NPD7819 Suspended
0.7368 Intermediate Similarity NPD7473 Discontinued
0.7349 Intermediate Similarity NPD3817 Phase 2
0.7333 Intermediate Similarity NPD6801 Discontinued
0.7321 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD4628 Phase 3
0.7273 Intermediate Similarity NPD2629 Approved
0.7267 Intermediate Similarity NPD6799 Approved
0.7246 Intermediate Similarity NPD5402 Approved
0.7219 Intermediate Similarity NPD8320 Phase 1
0.7219 Intermediate Similarity NPD8319 Approved
0.7202 Intermediate Similarity NPD3882 Suspended
0.7193 Intermediate Similarity NPD6232 Discontinued
0.7188 Intermediate Similarity NPD8166 Discontinued
0.7186 Intermediate Similarity NPD5760 Phase 2
0.7186 Intermediate Similarity NPD5761 Phase 2
0.7176 Intermediate Similarity NPD5494 Approved
0.7174 Intermediate Similarity NPD7700 Phase 2
0.7174 Intermediate Similarity NPD7699 Phase 2
0.7167 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7166 Intermediate Similarity NPD7435 Discontinued
0.7165 Intermediate Similarity NPD8404 Phase 2
0.7159 Intermediate Similarity NPD6764 Approved
0.7159 Intermediate Similarity NPD6765 Approved
0.7143 Intermediate Similarity NPD3764 Approved
0.7135 Intermediate Similarity NPD8127 Discontinued
0.7117 Intermediate Similarity NPD2532 Approved
0.7117 Intermediate Similarity NPD2534 Approved
0.7117 Intermediate Similarity NPD2533 Approved
0.7113 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD4380 Phase 2
0.7105 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD6534 Approved
0.7104 Intermediate Similarity NPD6535 Approved
0.7101 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD5844 Phase 1
0.7086 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD8312 Approved
0.7079 Intermediate Similarity NPD8313 Approved
0.7078 Intermediate Similarity NPD7008 Discontinued
0.7075 Intermediate Similarity NPD7741 Discontinued
0.7048 Intermediate Similarity NPD7458 Discontinued
0.7048 Intermediate Similarity NPD3226 Approved
0.7041 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7874 Approved
0.703 Intermediate Similarity NPD5403 Approved
0.7029 Intermediate Similarity NPD3818 Discontinued
0.7029 Intermediate Similarity NPD3751 Discontinued
0.7024 Intermediate Similarity NPD37 Approved
0.7022 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD6234 Discontinued
0.7012 Intermediate Similarity NPD5401 Approved
0.7011 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD6166 Phase 2
0.7006 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6784 Approved
0.7 Intermediate Similarity NPD4967 Phase 2
0.7 Intermediate Similarity NPD4966 Approved
0.7 Intermediate Similarity NPD4965 Approved
0.7 Intermediate Similarity NPD6785 Approved
0.6994 Remote Similarity NPD3787 Discontinued
0.6982 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6964 Remote Similarity NPD7411 Suspended
0.6954 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6927 Remote Similarity NPD7808 Phase 3
0.6923 Remote Similarity NPD1934 Approved
0.6918 Remote Similarity NPD5951 Approved
0.6915 Remote Similarity NPD6778 Approved
0.6915 Remote Similarity NPD6776 Approved
0.6915 Remote Similarity NPD6777 Approved
0.6915 Remote Similarity NPD6781 Approved
0.6915 Remote Similarity NPD6780 Approved
0.6915 Remote Similarity NPD6779 Approved
0.6915 Remote Similarity NPD6782 Approved
0.6914 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6909 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6909 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6899 Remote Similarity NPD230 Phase 1
0.6899 Remote Similarity NPD6355 Discontinued
0.6895 Remote Similarity NPD7696 Phase 3
0.6895 Remote Similarity NPD7698 Approved
0.6895 Remote Similarity NPD7697 Approved
0.6895 Remote Similarity NPD7497 Discontinued
0.6894 Remote Similarity NPD2346 Discontinued
0.6894 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6882 Remote Similarity NPD2801 Approved
0.6872 Remote Similarity NPD7685 Pre-registration
0.6872 Remote Similarity NPD6559 Discontinued
0.6872 Remote Similarity NPD7251 Discontinued
0.6867 Remote Similarity NPD5126 Approved
0.6867 Remote Similarity NPD6273 Approved
0.6867 Remote Similarity NPD5125 Phase 3
0.686 Remote Similarity NPD4381 Clinical (unspecified phase)
0.686 Remote Similarity NPD3749 Approved
0.6859 Remote Similarity NPD7870 Phase 2
0.6859 Remote Similarity NPD7871 Phase 2
0.6853 Remote Similarity NPD2182 Approved
0.6839 Remote Similarity NPD7701 Phase 2
0.6836 Remote Similarity NPD7228 Approved
0.6821 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6821 Remote Similarity NPD919 Approved
0.6821 Remote Similarity NPD7801 Approved
0.6818 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6816 Remote Similarity NPD6797 Phase 2
0.6807 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6807 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6806 Remote Similarity NPD2067 Discontinued
0.6802 Remote Similarity NPD7768 Phase 2
0.679 Remote Similarity NPD1471 Phase 3
0.6783 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6233 Phase 2
0.677 Remote Similarity NPD2799 Discontinued
0.6768 Remote Similarity NPD6398 Clinical (unspecified phase)
0.676 Remote Similarity NPD7074 Phase 3
0.6752 Remote Similarity NPD7095 Approved
0.6748 Remote Similarity NPD970 Clinical (unspecified phase)
0.6747 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6743 Remote Similarity NPD6959 Discontinued
0.6743 Remote Similarity NPD1247 Approved
0.6743 Remote Similarity NPD7199 Phase 2
0.6736 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6728 Remote Similarity NPD2796 Approved
0.6728 Remote Similarity NPD2935 Discontinued
0.6727 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6712 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6709 Remote Similarity NPD6798 Discontinued
0.6709 Remote Similarity NPD2313 Discontinued
0.6707 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6707 Remote Similarity NPD2800 Approved
0.6704 Remote Similarity NPD7054 Approved
0.6687 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6687 Remote Similarity NPD5762 Approved
0.6687 Remote Similarity NPD3300 Phase 2
0.6687 Remote Similarity NPD5763 Approved
0.6685 Remote Similarity NPD7240 Approved
0.6683 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6287 Discontinued
0.6667 Remote Similarity NPD6663 Approved
0.6667 Remote Similarity NPD3926 Phase 2
0.6667 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7094 Approved
0.6667 Remote Similarity NPD7003 Approved
0.6667 Remote Similarity NPD7472 Approved
0.6667 Remote Similarity NPD1512 Approved
0.6667 Remote Similarity NPD7305 Phase 1
0.6667 Remote Similarity NPD7610 Discontinued
0.6667 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6858 Approved
0.6667 Remote Similarity NPD1510 Phase 2
0.6649 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6646 Remote Similarity NPD1549 Phase 2
0.6645 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6644 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6633 Remote Similarity NPD8151 Discontinued
0.6627 Remote Similarity NPD920 Approved
0.6626 Remote Similarity NPD5406 Approved
0.6626 Remote Similarity NPD6100 Approved
0.6626 Remote Similarity NPD6099 Approved
0.6626 Remote Similarity NPD5408 Approved
0.6626 Remote Similarity NPD5404 Approved
0.6626 Remote Similarity NPD5405 Approved
0.6624 Remote Similarity NPD5736 Approved
0.6623 Remote Similarity NPD6319 Approved
0.6623 Remote Similarity NPD9545 Approved
0.6622 Remote Similarity NPD6010 Discontinued
0.661 Remote Similarity NPD5710 Approved
0.661 Remote Similarity NPD5711 Approved

Structure

External Identifiers

PubChem CID   11285289
ChEMBL   CHEMBL191049
ZINC  

Physicochemical Properties

Molecular Weight:  662.22
ALogP:  -1.7731
MLogP:  3.33
XLogP:  2.777
# Rotatable Bonds:  23
Polar Surface Area:  204.33
# H-Bond Aceptor:  15
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  47

Download Data

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Structure MOL file  
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Biological Activities  
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