Natural Product: NPC281717

Natural Product ID:  NPC281717
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C40H42O12
Standard InCHIKey:  XLYDCSRKHWFINQ-SRYNYCSPSA-N
Standard InCHI:  InChI=1S/C40H42O12/c1-23(41)47-28-22-38(5,46)40-32(48-24(2)42)29(37(3,4)52-40)30(49-34(43)25-16-10-7-11-17-25)33(51-36(45)27-20-14-9-15-21-27)39(40,6)31(28)50-35(44)26-18-12-8-13-19-26/h7-21,28-33,46H,22H2,1-6H3/t28-,29+,30-,31-,32+,33-,38-,39-,40-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(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
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
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 25277281
NPT2 Others Unspecified Activity = 48 % 17585747
NPT2 Others Unspecified Activity = 100 % 25894905
NPT886 Cell Line NIH3T3 Mus musculus Ki = 913 nM 9873651
NPT2 Others Unspecified Activity = 10.4 % 21182258
NPT2 Others Unspecified Activity = 82.1 % 23394284

  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 NPC281717 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
0.9928 High Similarity NPC301556
0.9928 High Similarity NPC266265
0.9928 High Similarity NPC270590
0.9928 High Similarity NPC471101
0.9928 High Similarity NPC92293
0.9783 High Similarity NPC472573
0.9783 High Similarity NPC472569
0.9783 High Similarity NPC95810
0.9783 High Similarity NPC472570
0.9783 High Similarity NPC57628
0.9783 High Similarity NPC95265
0.9783 High Similarity NPC70716
0.9783 High Similarity NPC25768
0.9783 High Similarity NPC163719
0.9783 High Similarity NPC125106
0.9783 High Similarity NPC188865
0.9783 High Similarity NPC476974
0.9783 High Similarity NPC11685
0.9712 High Similarity NPC472575
0.9712 High Similarity NPC471104
0.9712 High Similarity NPC70403
0.9712 High Similarity NPC470159
0.9712 High Similarity NPC158663
0.9712 High Similarity NPC472571
0.9712 High Similarity NPC171525
0.9712 High Similarity NPC29704
0.9712 High Similarity NPC472572
0.9712 High Similarity NPC200471
0.9712 High Similarity NPC96903
0.9712 High Similarity NPC184817
0.9712 High Similarity NPC473088
0.9712 High Similarity NPC472568
0.9712 High Similarity NPC476973
0.9712 High Similarity NPC470157
0.9712 High Similarity NPC174982
0.9712 High Similarity NPC177940
0.9712 High Similarity NPC469349
0.971 High Similarity NPC475429
0.971 High Similarity NPC191082
0.971 High Similarity NPC270498
0.971 High Similarity NPC246480
0.971 High Similarity NPC147217
0.971 High Similarity NPC139067
0.971 High Similarity NPC177340
0.971 High Similarity NPC473673
0.964 High Similarity NPC475122
0.964 High Similarity NPC470152
0.964 High Similarity NPC51314
0.964 High Similarity NPC241951
0.964 High Similarity NPC67777
0.964 High Similarity NPC475759
0.9568 High Similarity NPC163087
0.9565 High Similarity NPC16912
0.9507 High Similarity NPC476975
0.9504 High Similarity NPC474935
0.9493 High Similarity NPC476094
0.9493 High Similarity NPC473060
0.9493 High Similarity NPC184747
0.9493 High Similarity NPC97667
0.9493 High Similarity NPC48017
0.9493 High Similarity NPC43241
0.9493 High Similarity NPC200592
0.9493 High Similarity NPC473758
0.9493 High Similarity NPC473085
0.9493 High Similarity NPC171207
0.9493 High Similarity NPC473112
0.9493 High Similarity NPC147880
0.9493 High Similarity NPC473081
0.9493 High Similarity NPC473613
0.9493 High Similarity NPC473109
0.9493 High Similarity NPC211137
0.9493 High Similarity NPC4341
0.9441 High Similarity NPC470245
0.9441 High Similarity NPC473214
0.9433 High Similarity NPC472556
0.9424 High Similarity NPC87448
0.9424 High Similarity NPC97947
0.9424 High Similarity NPC291599
0.9424 High Similarity NPC118080
0.9424 High Similarity NPC27377
0.9424 High Similarity NPC472576
0.9424 High Similarity NPC41481
0.942 High Similarity NPC475652
0.942 High Similarity NPC214550
0.942 High Similarity NPC210591
0.9388 High Similarity NPC471102
0.9375 High Similarity NPC470153
0.9371 High Similarity NPC473215
0.9353 High Similarity NPC100913
0.9353 High Similarity NPC275592
0.9353 High Similarity NPC90614
0.9348 High Similarity NPC283375
0.9348 High Similarity NPC183122
0.931 High Similarity NPC477905
0.9286 High Similarity NPC224491
0.9225 High Similarity NPC470231
0.9203 High Similarity NPC195647
0.9203 High Similarity NPC17877
0.9203 High Similarity NPC66761
0.9203 High Similarity NPC291638
0.9203 High Similarity NPC472577
0.9184 High Similarity NPC228204
0.9184 High Similarity NPC26033
0.9184 High Similarity NPC282239
0.9178 High Similarity NPC472548
0.9172 High Similarity NPC31829
0.9133 High Similarity NPC476077
0.913 High Similarity NPC474608
0.9122 High Similarity NPC106895
0.9116 High Similarity NPC265395
0.9116 High Similarity NPC472005
0.9116 High Similarity NPC472022
0.9116 High Similarity NPC472030
0.9116 High Similarity NPC158333
0.9116 High Similarity NPC242262
0.9116 High Similarity NPC237549
0.9116 High Similarity NPC1173
0.9116 High Similarity NPC256142
0.9116 High Similarity NPC473414
0.9116 High Similarity NPC77719
0.9116 High Similarity NPC249471
0.9116 High Similarity NPC257213
0.9116 High Similarity NPC304876
0.9097 High Similarity NPC473602
0.9085 High Similarity NPC34012
0.9078 High Similarity NPC472547
0.906 High Similarity NPC472393
0.9054 High Similarity NPC472549
0.9054 High Similarity NPC112523
0.9054 High Similarity NPC114410
0.9021 High Similarity NPC91703
0.9 High Similarity NPC472551
0.9 High Similarity NPC472545
0.8993 High Similarity NPC217091
0.898 High Similarity NPC51602
0.8966 High Similarity NPC209592
0.8966 High Similarity NPC48599
0.8951 High Similarity NPC472546
0.8936 High Similarity NPC39549
0.8933 High Similarity NPC469771
0.8926 High Similarity NPC34066
0.8912 High Similarity NPC254558
0.8912 High Similarity NPC7095
0.8912 High Similarity NPC112216
0.8912 High Similarity NPC469448
0.8904 High Similarity NPC473760
0.8881 High Similarity NPC266374
0.8851 High Similarity NPC471103
0.8844 High Similarity NPC81698
0.8844 High Similarity NPC250046
0.8844 High Similarity NPC60509
0.8841 High Similarity NPC147561
0.8836 High Similarity NPC240115
0.8828 High Similarity NPC34943
0.8828 High Similarity NPC38696
0.8816 High Similarity NPC477623
0.8811 High Similarity NPC183270
0.8811 High Similarity NPC477904
0.88 High Similarity NPC473611
0.88 High Similarity NPC469422
0.8784 High Similarity NPC161239
0.8784 High Similarity NPC198455
0.8784 High Similarity NPC165260
0.8774 High Similarity NPC30171
0.8767 High Similarity NPC127857
0.8759 High Similarity NPC477468
0.8759 High Similarity NPC477894
0.875 High Similarity NPC469399
0.8742 High Similarity NPC326235
0.8742 High Similarity NPC323001
0.8741 High Similarity NPC472395
0.8741 High Similarity NPC472371
0.8733 High Similarity NPC472658
0.8733 High Similarity NPC472657
0.8723 High Similarity NPC48929
0.8716 High Similarity NPC76103
0.8707 High Similarity NPC20255
0.869 High Similarity NPC192658
0.8684 High Similarity NPC322048
0.8684 High Similarity NPC318447
0.8675 High Similarity NPC473632
0.8675 High Similarity NPC132599
0.8675 High Similarity NPC21410
0.8675 High Similarity NPC469730
0.8675 High Similarity NPC473670
0.8671 High Similarity NPC475373
0.8654 High Similarity NPC475567
0.8654 High Similarity NPC473468
0.8654 High Similarity NPC473557
0.8649 High Similarity NPC217918
0.8639 High Similarity NPC125882
0.8639 High Similarity NPC471100
0.8639 High Similarity NPC471107
0.8639 High Similarity NPC311825
0.8639 High Similarity NPC92867
0.8623 High Similarity NPC470753
0.8623 High Similarity NPC473220
0.8608 High Similarity NPC477473
0.8608 High Similarity NPC477469
0.8608 High Similarity NPC477466

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC281717 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
0.7931 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD7236 Approved
0.7831 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD7239 Suspended
0.7771 Intermediate Similarity NPD7799 Discontinued
0.7687 Intermediate Similarity NPD7008 Discontinued
0.7674 Intermediate Similarity NPD8434 Phase 2
0.7662 Intermediate Similarity NPD8166 Discontinued
0.7661 Intermediate Similarity NPD8407 Phase 2
0.7627 Intermediate Similarity NPD8485 Approved
0.7588 Intermediate Similarity NPD8368 Discontinued
0.7586 Intermediate Similarity NPD8435 Approved
0.7586 Intermediate Similarity NPD8360 Approved
0.7586 Intermediate Similarity NPD8361 Approved
0.7514 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.747 Intermediate Similarity NPD8127 Discontinued
0.7436 Intermediate Similarity NPD7003 Approved
0.74 Intermediate Similarity NPD3764 Approved
0.7399 Intermediate Similarity NPD8313 Approved
0.7399 Intermediate Similarity NPD8312 Approved
0.7391 Intermediate Similarity NPD7458 Discontinued
0.7386 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD8150 Discontinued
0.7351 Intermediate Similarity NPD7961 Discontinued
0.7333 Intermediate Similarity NPD7058 Phase 2
0.7333 Intermediate Similarity NPD7057 Phase 3
0.7325 Intermediate Similarity NPD4628 Phase 3
0.7312 Intermediate Similarity NPD6273 Approved
0.731 Intermediate Similarity NPD5844 Phase 1
0.7303 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD4198 Discontinued
0.7248 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7741 Discontinued
0.7212 Intermediate Similarity NPD8455 Phase 2
0.719 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD2629 Approved
0.7183 Intermediate Similarity NPD5951 Approved
0.717 Intermediate Similarity NPD6190 Approved
0.7152 Intermediate Similarity NPD37 Approved
0.7151 Intermediate Similarity NPD7228 Approved
0.7143 Intermediate Similarity NPD6234 Discontinued
0.7143 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD4965 Approved
0.7126 Intermediate Similarity NPD4967 Phase 2
0.7126 Intermediate Similarity NPD4966 Approved
0.7126 Intermediate Similarity NPD7768 Phase 2
0.7123 Intermediate Similarity NPD5125 Phase 3
0.7123 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD5126 Approved
0.7108 Intermediate Similarity NPD7819 Suspended
0.7097 Intermediate Similarity NPD7497 Discontinued
0.7093 Intermediate Similarity NPD7473 Discontinued
0.7037 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD6232 Discontinued
0.7006 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.6989 Remote Similarity NPD7240 Approved
0.6982 Remote Similarity NPD7075 Discontinued
0.697 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6964 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6962 Remote Similarity NPD5408 Approved
0.6962 Remote Similarity NPD5404 Approved
0.6962 Remote Similarity NPD5406 Approved
0.6962 Remote Similarity NPD5405 Approved
0.6959 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6951 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6937 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6936 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6933 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6599 Discontinued
0.6928 Remote Similarity NPD4380 Phase 2
0.6919 Remote Similarity NPD7700 Phase 2
0.6919 Remote Similarity NPD7699 Phase 2
0.6918 Remote Similarity NPD7610 Discontinued
0.6901 Remote Similarity NPD5494 Approved
0.6894 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6893 Remote Similarity NPD7685 Pre-registration
0.6893 Remote Similarity NPD6559 Discontinued
0.6892 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6886 Remote Similarity NPD7411 Suspended
0.6879 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6879 Remote Similarity NPD2182 Approved
0.6878 Remote Similarity NPD8320 Phase 1
0.6878 Remote Similarity NPD8319 Approved
0.6871 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6867 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6864 Remote Similarity NPD5402 Approved
0.686 Remote Similarity NPD7199 Phase 2
0.686 Remote Similarity NPD6959 Discontinued
0.6852 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6848 Remote Similarity NPD6535 Approved
0.6848 Remote Similarity NPD6534 Approved
0.6839 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6839 Remote Similarity NPD6166 Phase 2
0.6839 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7097 Phase 1
0.6825 Remote Similarity NPD7435 Discontinued
0.6815 Remote Similarity NPD6355 Discontinued
0.6813 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6813 Remote Similarity NPD7266 Discontinued
0.6806 Remote Similarity NPD6858 Approved
0.6806 Remote Similarity NPD7094 Approved
0.6805 Remote Similarity NPD5761 Phase 2
0.6805 Remote Similarity NPD5760 Phase 2
0.6804 Remote Similarity NPD8462 Phase 1
0.68 Remote Similarity NPD6287 Discontinued
0.6795 Remote Similarity NPD7715 Approved
0.6795 Remote Similarity NPD6233 Phase 2
0.6795 Remote Similarity NPD7714 Approved
0.6795 Remote Similarity NPD6663 Approved
0.6795 Remote Similarity NPD7713 Phase 3
0.679 Remote Similarity NPD3750 Approved
0.6789 Remote Similarity NPD7870 Phase 2
0.6789 Remote Similarity NPD7871 Phase 2
0.6782 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6768 Remote Similarity NPD7390 Discontinued
0.6766 Remote Similarity NPD3226 Approved
0.6765 Remote Similarity NPD3817 Phase 2
0.6759 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6753 Remote Similarity NPD5736 Approved
0.675 Remote Similarity NPD2935 Discontinued
0.6747 Remote Similarity NPD5403 Approved
0.6746 Remote Similarity NPD6801 Discontinued
0.6736 Remote Similarity NPD8151 Discontinued
0.6731 Remote Similarity NPD6798 Discontinued
0.6727 Remote Similarity NPD2533 Approved
0.6727 Remote Similarity NPD2534 Approved
0.6727 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6727 Remote Similarity NPD2532 Approved
0.6727 Remote Similarity NPD5401 Approved
0.6723 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6712 Remote Similarity NPD690 Clinical (unspecified phase)
0.6709 Remote Similarity NPD230 Phase 1
0.6708 Remote Similarity NPD2346 Discontinued
0.6706 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6704 Remote Similarity NPD6764 Approved
0.6704 Remote Similarity NPD6765 Approved
0.6701 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6701 Remote Similarity NPD7874 Approved
0.6687 Remote Similarity NPD3748 Approved
0.6686 Remote Similarity NPD3749 Approved
0.6686 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6685 Remote Similarity NPD7074 Phase 3
0.6684 Remote Similarity NPD6823 Phase 2
0.6667 Remote Similarity NPD6777 Approved
0.6667 Remote Similarity NPD1238 Approved
0.6667 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6781 Approved
0.6667 Remote Similarity NPD6780 Approved
0.6667 Remote Similarity NPD7095 Approved
0.6667 Remote Similarity NPD6776 Approved
0.6667 Remote Similarity NPD7798 Approved
0.6667 Remote Similarity NPD8404 Phase 2
0.6667 Remote Similarity NPD3818 Discontinued
0.6667 Remote Similarity NPD6779 Approved
0.6667 Remote Similarity NPD6782 Approved
0.6667 Remote Similarity NPD6799 Approved
0.6667 Remote Similarity NPD6778 Approved
0.6649 Remote Similarity NPD7696 Phase 3
0.6649 Remote Similarity NPD7698 Approved
0.6649 Remote Similarity NPD7697 Approved
0.6648 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6647 Remote Similarity NPD1934 Approved
0.6646 Remote Similarity NPD2438 Suspended
0.6643 Remote Similarity NPD1930 Approved
0.6643 Remote Similarity NPD1929 Approved
0.6643 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6629 Remote Similarity NPD7054 Approved
0.6629 Remote Similarity NPD3787 Discontinued
0.6629 Remote Similarity NPD7229 Phase 3
0.6627 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6608 Remote Similarity NPD1465 Phase 2
0.6598 Remote Similarity NPD7701 Phase 2
0.6596 Remote Similarity NPD164 Approved
0.6592 Remote Similarity NPD7472 Approved
0.6591 Remote Similarity NPD8051 Clinical (unspecified phase)
0.6587 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6585 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6585 Remote Similarity NPD4110 Phase 3
0.6584 Remote Similarity NPD2799 Discontinued
0.6582 Remote Similarity NPD8032 Phase 2
0.6582 Remote Similarity NPD7801 Approved
0.6575 Remote Similarity NPD7808 Phase 3
0.6573 Remote Similarity NPD7177 Discontinued
0.6573 Remote Similarity NPD3751 Discontinued
0.657 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7680 Approved
0.6557 Remote Similarity NPD6784 Approved
0.6557 Remote Similarity NPD6785 Approved
0.6552 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6535 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6533 Remote Similarity NPD9545 Approved
0.6532 Remote Similarity NPD3882 Suspended
0.6529 Remote Similarity NPD7028 Phase 2
0.6524 Remote Similarity NPD6213 Phase 3
0.6524 Remote Similarity NPD6214 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11320073
ChEMBL   CHEMBL189323
ZINC  

Physicochemical Properties

Molecular Weight:  714.27
ALogP:  -0.6166
MLogP:  4.54
XLogP:  9.838
# Rotatable Bonds:  20
Polar Surface Area:  160.96
# H-Bond Aceptor:  12
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  52

Download Data

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