Natural Product: NPC301556

Natural Product ID:  NPC301556
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H38O8
Standard InCHIKey:  ZHFMUMZZRMCJGI-XEHTXRBJSA-N
Standard InCHI:  InChI=1S/C36H38O8/c1-22-20-21-26(41-31(38)23-14-8-5-9-15-23)35(4)30(43-33(40)25-18-12-7-13-19-25)28(42-32(39)24-16-10-6-11-17-24)27-29(37)36(22,35)44-34(27,2)3/h5-19,22,26-30,37H,20-21H2,1-4H3/t22-,26+,27-,28-,29-,30-,35+,36-/m1/s1
Canonical SMILES:  O=C(c1ccccc1)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C)O
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 Activity < 50 % 19805556

  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 NPC301556 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 NPC266265
1.0 High Similarity NPC92293
1.0 High Similarity NPC471101
1.0 High Similarity NPC270590
0.9928 High Similarity NPC281717
0.9784 High Similarity NPC472572
0.9784 High Similarity NPC200471
0.9784 High Similarity NPC473088
0.9784 High Similarity NPC471104
0.9784 High Similarity NPC472568
0.9784 High Similarity NPC476973
0.9784 High Similarity NPC472571
0.9784 High Similarity NPC469349
0.9784 High Similarity NPC96903
0.9784 High Similarity NPC472575
0.9784 High Similarity NPC158663
0.9784 High Similarity NPC470159
0.9784 High Similarity NPC70403
0.9784 High Similarity NPC171525
0.9784 High Similarity NPC177940
0.9784 High Similarity NPC184817
0.9784 High Similarity NPC470157
0.9784 High Similarity NPC29704
0.9784 High Similarity NPC174982
0.9712 High Similarity NPC11685
0.9712 High Similarity NPC241951
0.9712 High Similarity NPC476974
0.9712 High Similarity NPC163719
0.9712 High Similarity NPC472569
0.9712 High Similarity NPC472570
0.9712 High Similarity NPC475759
0.9712 High Similarity NPC25768
0.9712 High Similarity NPC472573
0.9712 High Similarity NPC57628
0.9712 High Similarity NPC125106
0.9712 High Similarity NPC470152
0.9712 High Similarity NPC95810
0.9712 High Similarity NPC188865
0.9712 High Similarity NPC95265
0.9712 High Similarity NPC70716
0.9712 High Similarity NPC475122
0.964 High Similarity NPC270498
0.964 High Similarity NPC246480
0.964 High Similarity NPC147217
0.964 High Similarity NPC139067
0.964 High Similarity NPC177340
0.964 High Similarity NPC475429
0.964 High Similarity NPC473673
0.964 High Similarity NPC191082
0.964 High Similarity NPC163087
0.9577 High Similarity NPC476975
0.9571 High Similarity NPC51314
0.9571 High Similarity NPC67777
0.951 High Similarity NPC470245
0.951 High Similarity NPC473214
0.9504 High Similarity NPC472556
0.9496 High Similarity NPC291599
0.9496 High Similarity NPC472576
0.9496 High Similarity NPC27377
0.9496 High Similarity NPC118080
0.9496 High Similarity NPC16912
0.9496 High Similarity NPC87448
0.9496 High Similarity NPC97947
0.9496 High Similarity NPC41481
0.9444 High Similarity NPC470153
0.9441 High Similarity NPC473215
0.9437 High Similarity NPC474935
0.9424 High Similarity NPC473085
0.9424 High Similarity NPC90614
0.9424 High Similarity NPC473112
0.9424 High Similarity NPC473081
0.9424 High Similarity NPC4341
0.9424 High Similarity NPC100913
0.9424 High Similarity NPC476094
0.9424 High Similarity NPC211137
0.9424 High Similarity NPC171207
0.9424 High Similarity NPC473060
0.9424 High Similarity NPC184747
0.9424 High Similarity NPC275592
0.9424 High Similarity NPC43241
0.9424 High Similarity NPC97667
0.9424 High Similarity NPC48017
0.9424 High Similarity NPC473613
0.9424 High Similarity NPC473758
0.9424 High Similarity NPC200592
0.9424 High Similarity NPC147880
0.9424 High Similarity NPC473109
0.9379 High Similarity NPC477905
0.9353 High Similarity NPC475652
0.9353 High Similarity NPC214550
0.9353 High Similarity NPC210591
0.9324 High Similarity NPC471102
0.9281 High Similarity NPC183122
0.9281 High Similarity NPC283375
0.9252 High Similarity NPC228204
0.9252 High Similarity NPC26033
0.9247 High Similarity NPC472548
0.922 High Similarity NPC224491
0.9189 High Similarity NPC106895
0.9184 High Similarity NPC249471
0.9184 High Similarity NPC472030
0.9184 High Similarity NPC1173
0.9184 High Similarity NPC472022
0.9184 High Similarity NPC472005
0.9184 High Similarity NPC257213
0.9184 High Similarity NPC242262
0.9184 High Similarity NPC265395
0.9184 High Similarity NPC158333
0.9184 High Similarity NPC237549
0.9184 High Similarity NPC256142
0.9184 High Similarity NPC473414
0.9184 High Similarity NPC304876
0.9167 High Similarity NPC473602
0.9161 High Similarity NPC470231
0.9155 High Similarity NPC34012
0.9149 High Similarity NPC472547
0.9137 High Similarity NPC17877
0.9137 High Similarity NPC472577
0.9137 High Similarity NPC195647
0.9137 High Similarity NPC291638
0.9137 High Similarity NPC66761
0.9122 High Similarity NPC472549
0.9122 High Similarity NPC114410
0.9122 High Similarity NPC282239
0.9122 High Similarity NPC112523
0.911 High Similarity NPC31829
0.9091 High Similarity NPC91703
0.9073 High Similarity NPC476077
0.9065 High Similarity NPC474608
0.9054 High Similarity NPC77719
0.9007 High Similarity NPC39549
0.9 High Similarity NPC469771
0.9 High Similarity NPC472393
0.8993 High Similarity NPC34066
0.898 High Similarity NPC469448
0.898 High Similarity NPC7095
0.8973 High Similarity NPC473760
0.8936 High Similarity NPC472551
0.8936 High Similarity NPC472545
0.8933 High Similarity NPC217091
0.8919 High Similarity NPC51602
0.8919 High Similarity NPC471103
0.8912 High Similarity NPC60509
0.8912 High Similarity NPC81698
0.8912 High Similarity NPC250046
0.8904 High Similarity NPC48599
0.8904 High Similarity NPC240115
0.8904 High Similarity NPC209592
0.8897 High Similarity NPC34943
0.8897 High Similarity NPC38696
0.8889 High Similarity NPC472546
0.8882 High Similarity NPC477623
0.8867 High Similarity NPC469422
0.8851 High Similarity NPC165260
0.8851 High Similarity NPC161239
0.8851 High Similarity NPC112216
0.8851 High Similarity NPC254558
0.8851 High Similarity NPC198455
0.8828 High Similarity NPC477468
0.8828 High Similarity NPC477894
0.8819 High Similarity NPC266374
0.8816 High Similarity NPC469399
0.88 High Similarity NPC472658
0.88 High Similarity NPC472657
0.8794 High Similarity NPC48929
0.8777 High Similarity NPC147561
0.8776 High Similarity NPC20255
0.8759 High Similarity NPC192658
0.875 High Similarity NPC322048
0.875 High Similarity NPC318447
0.875 High Similarity NPC477904
0.875 High Similarity NPC183270
0.8742 High Similarity NPC21410
0.8742 High Similarity NPC132599
0.8742 High Similarity NPC473670
0.8742 High Similarity NPC473632
0.8742 High Similarity NPC473611
0.8742 High Similarity NPC469730
0.8718 High Similarity NPC473468
0.8718 High Similarity NPC473557
0.8718 High Similarity NPC30171
0.8718 High Similarity NPC475567
0.8716 High Similarity NPC217918
0.8707 High Similarity NPC311825
0.8707 High Similarity NPC92867
0.8707 High Similarity NPC125882
0.8707 High Similarity NPC127857
0.8684 High Similarity NPC323001
0.8684 High Similarity NPC326235
0.8681 High Similarity NPC472395
0.8681 High Similarity NPC472371
0.8671 High Similarity NPC472374
0.8671 High Similarity NPC477473
0.8671 High Similarity NPC472372
0.8671 High Similarity NPC477471
0.8671 High Similarity NPC477469
0.8671 High Similarity NPC477466
0.8667 High Similarity NPC469415
0.8662 High Similarity NPC475531
0.8662 High Similarity NPC475198

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC301556 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
0.7974 Intermediate Similarity NPD7236 Approved
0.7892 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7877 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7834 Intermediate Similarity NPD7239 Suspended
0.7831 Intermediate Similarity NPD7799 Discontinued
0.7733 Intermediate Similarity NPD8434 Phase 2
0.7719 Intermediate Similarity NPD8407 Phase 2
0.7684 Intermediate Similarity NPD8485 Approved
0.7647 Intermediate Similarity NPD8368 Discontinued
0.7644 Intermediate Similarity NPD8361 Approved
0.7644 Intermediate Similarity NPD8435 Approved
0.7644 Intermediate Similarity NPD8360 Approved
0.7635 Intermediate Similarity NPD7008 Discontinued
0.7613 Intermediate Similarity NPD8166 Discontinued
0.7556 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD8127 Discontinued
0.7529 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7457 Intermediate Similarity NPD8312 Approved
0.7457 Intermediate Similarity NPD8313 Approved
0.7429 Intermediate Similarity NPD8150 Discontinued
0.7394 Intermediate Similarity NPD7058 Phase 2
0.7394 Intermediate Similarity NPD7057 Phase 3
0.7389 Intermediate Similarity NPD7003 Approved
0.7389 Intermediate Similarity NPD4628 Phase 3
0.7375 Intermediate Similarity NPD6273 Approved
0.7368 Intermediate Similarity NPD5844 Phase 1
0.736 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD3764 Approved
0.7346 Intermediate Similarity NPD7458 Discontinued
0.7345 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD7961 Discontinued
0.7292 Intermediate Similarity NPD7741 Discontinued
0.7273 Intermediate Similarity NPD8455 Phase 2
0.7255 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD2629 Approved
0.7233 Intermediate Similarity NPD6190 Approved
0.7212 Intermediate Similarity NPD37 Approved
0.7209 Intermediate Similarity NPD7228 Approved
0.7203 Intermediate Similarity NPD4198 Discontinued
0.7197 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD5126 Approved
0.7192 Intermediate Similarity NPD5125 Phase 3
0.7186 Intermediate Similarity NPD4966 Approved
0.7186 Intermediate Similarity NPD4967 Phase 2
0.7186 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD4965 Approved
0.7133 Intermediate Similarity NPD5951 Approved
0.7101 Intermediate Similarity NPD6234 Discontinued
0.7099 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7768 Phase 2
0.7075 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD7819 Suspended
0.7059 Intermediate Similarity NPD7497 Discontinued
0.7052 Intermediate Similarity NPD7473 Discontinued
0.7045 Intermediate Similarity NPD7240 Approved
0.703 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4380 Phase 2
0.6977 Remote Similarity NPD6232 Discontinued
0.6973 Remote Similarity NPD7700 Phase 2
0.6973 Remote Similarity NPD7699 Phase 2
0.6964 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6949 Remote Similarity NPD7685 Pre-registration
0.6949 Remote Similarity NPD6559 Discontinued
0.6941 Remote Similarity NPD7075 Discontinued
0.6931 Remote Similarity NPD8320 Phase 1
0.6931 Remote Similarity NPD8319 Approved
0.6928 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5402 Approved
0.6919 Remote Similarity NPD7199 Phase 2
0.6918 Remote Similarity NPD5406 Approved
0.6918 Remote Similarity NPD5405 Approved
0.6918 Remote Similarity NPD5408 Approved
0.6918 Remote Similarity NPD5404 Approved
0.6914 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6913 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6909 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6902 Remote Similarity NPD6534 Approved
0.6902 Remote Similarity NPD6535 Approved
0.6897 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6166 Phase 2
0.6897 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6894 Remote Similarity NPD7421 Clinical (unspecified phase)
0.689 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6886 Remote Similarity NPD6599 Discontinued
0.6878 Remote Similarity NPD7435 Discontinued
0.6875 Remote Similarity NPD7266 Discontinued
0.6871 Remote Similarity NPD7610 Discontinued
0.6864 Remote Similarity NPD5760 Phase 2
0.6864 Remote Similarity NPD5761 Phase 2
0.686 Remote Similarity NPD5494 Approved
0.6859 Remote Similarity NPD7715 Approved
0.6859 Remote Similarity NPD7714 Approved
0.6856 Remote Similarity NPD8462 Phase 1
0.6852 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6846 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6845 Remote Similarity NPD7411 Suspended
0.6842 Remote Similarity NPD7870 Phase 2
0.6842 Remote Similarity NPD7871 Phase 2
0.6831 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6831 Remote Similarity NPD2182 Approved
0.6829 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6828 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6959 Discontinued
0.6807 Remote Similarity NPD5403 Approved
0.6805 Remote Similarity NPD6801 Discontinued
0.6792 Remote Similarity NPD7097 Phase 1
0.6788 Remote Similarity NPD8151 Discontinued
0.6788 Remote Similarity NPD5401 Approved
0.678 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6355 Discontinued
0.677 Remote Similarity NPD2343 Clinical (unspecified phase)
0.676 Remote Similarity NPD6764 Approved
0.676 Remote Similarity NPD6765 Approved
0.6759 Remote Similarity NPD7094 Approved
0.6759 Remote Similarity NPD6858 Approved
0.6755 Remote Similarity NPD6287 Discontinued
0.6753 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6753 Remote Similarity NPD7874 Approved
0.6752 Remote Similarity NPD7713 Phase 3
0.6752 Remote Similarity NPD6663 Approved
0.6752 Remote Similarity NPD6233 Phase 2
0.6748 Remote Similarity NPD3750 Approved
0.6744 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6743 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7074 Phase 3
0.6737 Remote Similarity NPD6823 Phase 2
0.6736 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6727 Remote Similarity NPD7390 Discontinued
0.6726 Remote Similarity NPD3226 Approved
0.6725 Remote Similarity NPD3817 Phase 2
0.6723 Remote Similarity NPD3818 Discontinued
0.672 Remote Similarity NPD6779 Approved
0.672 Remote Similarity NPD6780 Approved
0.672 Remote Similarity NPD6776 Approved
0.672 Remote Similarity NPD6777 Approved
0.672 Remote Similarity NPD6782 Approved
0.672 Remote Similarity NPD6778 Approved
0.672 Remote Similarity NPD6781 Approved
0.6717 Remote Similarity NPD8404 Phase 2
0.671 Remote Similarity NPD5736 Approved
0.6708 Remote Similarity NPD2935 Discontinued
0.6702 Remote Similarity NPD7698 Approved
0.6702 Remote Similarity NPD7696 Phase 3
0.6702 Remote Similarity NPD7697 Approved
0.6688 Remote Similarity NPD6798 Discontinued
0.6687 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6687 Remote Similarity NPD2534 Approved
0.6687 Remote Similarity NPD2532 Approved
0.6687 Remote Similarity NPD2533 Approved
0.6687 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6686 Remote Similarity NPD3787 Discontinued
0.6685 Remote Similarity NPD7054 Approved
0.6667 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2346 Discontinued
0.6667 Remote Similarity NPD230 Phase 1
0.6667 Remote Similarity NPD690 Clinical (unspecified phase)
0.6649 Remote Similarity NPD7701 Phase 2
0.6648 Remote Similarity NPD7472 Approved
0.6647 Remote Similarity NPD3749 Approved
0.6646 Remote Similarity NPD3748 Approved
0.6633 Remote Similarity NPD7801 Approved
0.663 Remote Similarity NPD7808 Phase 3
0.6629 Remote Similarity NPD3751 Discontinued
0.6627 Remote Similarity NPD6799 Approved
0.6624 Remote Similarity NPD7095 Approved
0.6619 Remote Similarity NPD1238 Approved
0.6619 Remote Similarity NPD7798 Approved
0.6615 Remote Similarity NPD7680 Approved
0.6612 Remote Similarity NPD6785 Approved
0.6612 Remote Similarity NPD6784 Approved
0.661 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6608 Remote Similarity NPD1934 Approved
0.6605 Remote Similarity NPD2438 Suspended
0.6596 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6596 Remote Similarity NPD1930 Approved
0.6596 Remote Similarity NPD1929 Approved
0.6591 Remote Similarity NPD7229 Phase 3
0.6584 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6578 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6578 Remote Similarity NPD6213 Phase 3
0.6578 Remote Similarity NPD6212 Phase 3
0.6575 Remote Similarity NPD7251 Discontinued
0.657 Remote Similarity NPD1465 Phase 2
0.6564 Remote Similarity NPD5762 Approved
0.6564 Remote Similarity NPD6005 Phase 3
0.6564 Remote Similarity NPD6002 Phase 3
0.6564 Remote Similarity NPD5763 Approved
0.6564 Remote Similarity NPD6004 Phase 3
0.6564 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6564 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6554 Remote Similarity NPD8051 Clinical (unspecified phase)
0.6549 Remote Similarity NPD164 Approved
0.6548 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7314 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   24897817
ChEMBL   CHEMBL454701
ZINC  

Physicochemical Properties

Molecular Weight:  598.26
ALogP:  -0.713
MLogP:  4.54
XLogP:  10.298
# Rotatable Bonds:  14
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  44

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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