Natural Product: NPC470159

Natural Product ID:  NPC470159
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H38O10
Standard InCHIKey:  XZOJCOGTVAZOMJ-DQFAEUCBSA-N
Standard InCHI:  InChI=1S/C33H38O10/c1-19(34)40-27-22(35)18-31(4,39)33-26(37)24(30(2,3)43-33)25(41-23(36)17-16-20-12-8-6-9-13-20)28(32(27,33)5)42-29(38)21-14-10-7-11-15-21/h6-17,22,24-28,35,37,39H,18H2,1-5H3/b17-16+/t22-,24+,25-,26+,27-,28-,31-,32-,33-/m0/s1
Canonical SMILES:  O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)O)OC2(C)C)/C=C/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
NPO15653 Celastrus vulcanicola Species Celastraceae Eukaryota PMID[21419633]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 25 ug/ml Open TG-GATES in vivo data: Biochemistry
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 25 ug/ml 18077425

  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 NPC470159 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 NPC471104
1.0 High Similarity NPC472571
1.0 High Similarity NPC200471
1.0 High Similarity NPC174982
1.0 High Similarity NPC472572
1.0 High Similarity NPC96903
1.0 High Similarity NPC158663
1.0 High Similarity NPC469349
1.0 High Similarity NPC472568
1.0 High Similarity NPC177940
1.0 High Similarity NPC70403
1.0 High Similarity NPC171525
1.0 High Similarity NPC184817
1.0 High Similarity NPC470157
1.0 High Similarity NPC476973
1.0 High Similarity NPC473088
1.0 High Similarity NPC29704
1.0 High Similarity NPC472575
0.9926 High Similarity NPC11685
0.9926 High Similarity NPC476974
0.9926 High Similarity NPC470152
0.9926 High Similarity NPC57628
0.9926 High Similarity NPC95810
0.9926 High Similarity NPC472570
0.9926 High Similarity NPC472569
0.9926 High Similarity NPC475122
0.9926 High Similarity NPC472573
0.9926 High Similarity NPC25768
0.9926 High Similarity NPC188865
0.9926 High Similarity NPC95265
0.9926 High Similarity NPC475759
0.9926 High Similarity NPC163719
0.9926 High Similarity NPC70716
0.9926 High Similarity NPC125106
0.9926 High Similarity NPC241951
0.9853 High Similarity NPC163087
0.9784 High Similarity NPC270590
0.9784 High Similarity NPC92293
0.9784 High Similarity NPC471101
0.9784 High Similarity NPC266265
0.9784 High Similarity NPC301556
0.9784 High Similarity NPC476975
0.9714 High Similarity NPC470245
0.9714 High Similarity NPC473214
0.9712 High Similarity NPC281717
0.971 High Similarity NPC472556
0.9706 High Similarity NPC41481
0.9706 High Similarity NPC472576
0.9706 High Similarity NPC97947
0.9706 High Similarity NPC87448
0.9706 High Similarity NPC118080
0.9706 High Similarity NPC16912
0.9706 High Similarity NPC27377
0.9706 High Similarity NPC291599
0.9645 High Similarity NPC470153
0.9643 High Similarity NPC473215
0.964 High Similarity NPC474935
0.9632 High Similarity NPC184747
0.9632 High Similarity NPC97667
0.9632 High Similarity NPC100913
0.9632 High Similarity NPC4341
0.9632 High Similarity NPC473112
0.9632 High Similarity NPC90614
0.9632 High Similarity NPC476094
0.9632 High Similarity NPC473109
0.9632 High Similarity NPC211137
0.9632 High Similarity NPC43241
0.9632 High Similarity NPC275592
0.9632 High Similarity NPC473758
0.9632 High Similarity NPC171207
0.9632 High Similarity NPC147880
0.9632 High Similarity NPC473613
0.9632 High Similarity NPC200592
0.9632 High Similarity NPC473081
0.9632 High Similarity NPC48017
0.9632 High Similarity NPC473085
0.9632 High Similarity NPC473060
0.9559 High Similarity NPC214550
0.9559 High Similarity NPC210591
0.9559 High Similarity NPC475652
0.9485 High Similarity NPC283375
0.9485 High Similarity NPC183122
0.9441 High Similarity NPC477905
0.9424 High Similarity NPC246480
0.9424 High Similarity NPC473673
0.9424 High Similarity NPC191082
0.9424 High Similarity NPC177340
0.9424 High Similarity NPC147217
0.9424 High Similarity NPC139067
0.9424 High Similarity NPC270498
0.9424 High Similarity NPC475429
0.942 High Similarity NPC224491
0.9379 High Similarity NPC106895
0.9362 High Similarity NPC473602
0.9357 High Similarity NPC51314
0.9357 High Similarity NPC67777
0.9357 High Similarity NPC470231
0.9353 High Similarity NPC34012
0.9348 High Similarity NPC472547
0.9338 High Similarity NPC472577
0.9338 High Similarity NPC195647
0.9338 High Similarity NPC17877
0.9338 High Similarity NPC66761
0.9338 High Similarity NPC291638
0.931 High Similarity NPC282239
0.9306 High Similarity NPC472548
0.9286 High Similarity NPC91703
0.9265 High Similarity NPC474608
0.9203 High Similarity NPC39549
0.9184 High Similarity NPC472393
0.9178 High Similarity NPC34066
0.9178 High Similarity NPC472549
0.9178 High Similarity NPC228204
0.9178 High Similarity NPC26033
0.9167 High Similarity NPC469448
0.9167 High Similarity NPC7095
0.9167 High Similarity NPC31829
0.9161 High Similarity NPC473760
0.913 High Similarity NPC472551
0.913 High Similarity NPC472545
0.9122 High Similarity NPC471102
0.9116 High Similarity NPC217091
0.911 High Similarity NPC256142
0.911 High Similarity NPC158333
0.911 High Similarity NPC472022
0.911 High Similarity NPC242262
0.911 High Similarity NPC249471
0.911 High Similarity NPC1173
0.911 High Similarity NPC473414
0.911 High Similarity NPC257213
0.911 High Similarity NPC265395
0.911 High Similarity NPC472030
0.911 High Similarity NPC472005
0.911 High Similarity NPC237549
0.911 High Similarity NPC304876
0.9103 High Similarity NPC471103
0.9103 High Similarity NPC51602
0.9097 High Similarity NPC250046
0.9097 High Similarity NPC60509
0.9097 High Similarity NPC81698
0.9091 High Similarity NPC209592
0.9091 High Similarity NPC240115
0.9091 High Similarity NPC48599
0.9085 High Similarity NPC34943
0.9085 High Similarity NPC38696
0.9078 High Similarity NPC472546
0.9048 High Similarity NPC469422
0.9048 High Similarity NPC114410
0.9048 High Similarity NPC112523
0.9034 High Similarity NPC112216
0.9034 High Similarity NPC198455
0.9034 High Similarity NPC161239
0.9034 High Similarity NPC254558
0.9034 High Similarity NPC165260
0.9014 High Similarity NPC477894
0.9007 High Similarity NPC266374
0.8993 High Similarity NPC469399
0.8986 High Similarity NPC48929
0.898 High Similarity NPC472657
0.898 High Similarity NPC77719
0.898 High Similarity NPC472658
0.8971 High Similarity NPC147561
0.8958 High Similarity NPC20255
0.8944 High Similarity NPC192658
0.8936 High Similarity NPC183270
0.8936 High Similarity NPC477904
0.8933 High Similarity NPC477623
0.8926 High Similarity NPC318447
0.8926 High Similarity NPC469771
0.8926 High Similarity NPC322048
0.8919 High Similarity NPC21410
0.8919 High Similarity NPC132599
0.8919 High Similarity NPC473670
0.8919 High Similarity NPC473632
0.8919 High Similarity NPC469730
0.8919 High Similarity NPC473611
0.8897 High Similarity NPC217918
0.8889 High Similarity NPC127857
0.8889 High Similarity NPC311825
0.8889 High Similarity NPC92867
0.8889 High Similarity NPC125882
0.8874 High Similarity NPC476077
0.8859 High Similarity NPC326235
0.8859 High Similarity NPC323001
0.8857 High Similarity NPC472374
0.8857 High Similarity NPC472372
0.8844 High Similarity NPC469415
0.8836 High Similarity NPC76103
0.8828 High Similarity NPC312393
0.8828 High Similarity NPC478263
0.8811 High Similarity NPC182869
0.8808 High Similarity NPC326328
0.8808 High Similarity NPC323356
0.8808 High Similarity NPC471138
0.8808 High Similarity NPC309991
0.8803 High Similarity NPC87934
0.8803 High Similarity NPC162613
0.88 High Similarity NPC469417
0.8794 High Similarity NPC475373
0.8792 High Similarity NPC469398

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470159 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
0.8133 Intermediate Similarity NPD7236 Approved
0.8042 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.8037 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7987 Intermediate Similarity NPD7239 Suspended
0.7975 Intermediate Similarity NPD7799 Discontinued
0.787 Intermediate Similarity NPD8434 Phase 2
0.7857 Intermediate Similarity NPD8407 Phase 2
0.7784 Intermediate Similarity NPD8368 Discontinued
0.7778 Intermediate Similarity NPD8360 Approved
0.7778 Intermediate Similarity NPD8361 Approved
0.7778 Intermediate Similarity NPD8435 Approved
0.7671 Intermediate Similarity NPD7008 Discontinued
0.7669 Intermediate Similarity NPD8127 Discontinued
0.7661 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD8485 Approved
0.7602 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD8166 Discontinued
0.7532 Intermediate Similarity NPD4628 Phase 3
0.7531 Intermediate Similarity NPD7057 Phase 3
0.7531 Intermediate Similarity NPD7058 Phase 2
0.7516 Intermediate Similarity NPD6273 Approved
0.7486 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7466 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7457 Intermediate Similarity NPD8150 Discontinued
0.745 Intermediate Similarity NPD7961 Discontinued
0.7447 Intermediate Similarity NPD7741 Discontinued
0.741 Intermediate Similarity NPD2629 Approved
0.74 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD5844 Phase 1
0.7386 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD3764 Approved
0.7372 Intermediate Similarity NPD6190 Approved
0.7357 Intermediate Similarity NPD4198 Discontinued
0.7346 Intermediate Similarity NPD37 Approved
0.7343 Intermediate Similarity NPD5125 Phase 3
0.7343 Intermediate Similarity NPD5126 Approved
0.7317 Intermediate Similarity NPD4966 Approved
0.7317 Intermediate Similarity NPD4965 Approved
0.7317 Intermediate Similarity NPD4967 Phase 2
0.7286 Intermediate Similarity NPD5951 Approved
0.7283 Intermediate Similarity NPD8312 Approved
0.7283 Intermediate Similarity NPD8313 Approved
0.7267 Intermediate Similarity NPD7458 Discontinued
0.7246 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD7228 Approved
0.7229 Intermediate Similarity NPD6234 Discontinued
0.7226 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD7003 Approved
0.7195 Intermediate Similarity NPD8455 Phase 2
0.7195 Intermediate Similarity NPD7819 Suspended
0.7175 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD4380 Phase 2
0.7108 Intermediate Similarity NPD7768 Phase 2
0.7103 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD7497 Discontinued
0.7076 Intermediate Similarity NPD7473 Discontinued
0.7069 Intermediate Similarity NPD7685 Pre-registration
0.7069 Intermediate Similarity NPD7240 Approved
0.7066 Intermediate Similarity NPD7075 Discontinued
0.7055 Intermediate Similarity NPD6591 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD5402 Approved
0.7044 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD7610 Discontinued
0.7012 Intermediate Similarity NPD6599 Discontinued
0.7011 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD7266 Discontinued
0.7 Intermediate Similarity NPD6232 Discontinued
0.6995 Remote Similarity NPD7699 Phase 2
0.6995 Remote Similarity NPD7700 Phase 2
0.6988 Remote Similarity NPD5760 Phase 2
0.6988 Remote Similarity NPD5761 Phase 2
0.6986 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6982 Remote Similarity NPD5494 Approved
0.6981 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6978 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6978 Remote Similarity NPD2182 Approved
0.6971 Remote Similarity NPD6559 Discontinued
0.6963 Remote Similarity NPD8462 Phase 1
0.6952 Remote Similarity NPD8320 Phase 1
0.6952 Remote Similarity NPD8319 Approved
0.6946 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6943 Remote Similarity NPD5404 Approved
0.6943 Remote Similarity NPD5405 Approved
0.6943 Remote Similarity NPD5406 Approved
0.6943 Remote Similarity NPD5408 Approved
0.6941 Remote Similarity NPD7199 Phase 2
0.6933 Remote Similarity NPD5403 Approved
0.6933 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6801 Discontinued
0.6923 Remote Similarity NPD6535 Approved
0.6923 Remote Similarity NPD6534 Approved
0.6918 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6914 Remote Similarity NPD5401 Approved
0.6914 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6903 Remote Similarity NPD6355 Discontinued
0.6901 Remote Similarity NPD6858 Approved
0.6901 Remote Similarity NPD7094 Approved
0.6898 Remote Similarity NPD7435 Discontinued
0.6892 Remote Similarity NPD6287 Discontinued
0.6883 Remote Similarity NPD6663 Approved
0.6883 Remote Similarity NPD7715 Approved
0.6883 Remote Similarity NPD7714 Approved
0.6879 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6765 Approved
0.6875 Remote Similarity NPD6764 Approved
0.6875 Remote Similarity NPD3750 Approved
0.6867 Remote Similarity NPD7411 Suspended
0.6864 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6852 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6848 Remote Similarity NPD3226 Approved
0.6845 Remote Similarity NPD3817 Phase 2
0.6842 Remote Similarity NPD5736 Approved
0.6839 Remote Similarity NPD3818 Discontinued
0.6835 Remote Similarity NPD2935 Discontinued
0.6821 Remote Similarity NPD8404 Phase 2
0.6821 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6166 Phase 2
0.6821 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6821 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6815 Remote Similarity NPD7097 Phase 1
0.681 Remote Similarity NPD2533 Approved
0.681 Remote Similarity NPD2534 Approved
0.681 Remote Similarity NPD2532 Approved
0.681 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6806 Remote Similarity NPD690 Clinical (unspecified phase)
0.68 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6795 Remote Similarity NPD230 Phase 1
0.6792 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6792 Remote Similarity NPD2346 Discontinued
0.6786 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6233 Phase 2
0.6774 Remote Similarity NPD7713 Phase 3
0.6772 Remote Similarity NPD3748 Approved
0.6771 Remote Similarity NPD7874 Approved
0.6771 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6765 Remote Similarity NPD1238 Approved
0.6763 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6761 Remote Similarity NPD7074 Phase 3
0.6755 Remote Similarity NPD6823 Phase 2
0.6753 Remote Similarity NPD7095 Approved
0.6748 Remote Similarity NPD6799 Approved
0.6744 Remote Similarity NPD6959 Discontinued
0.6739 Remote Similarity NPD1930 Approved
0.6739 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6739 Remote Similarity NPD1929 Approved
0.6738 Remote Similarity NPD6777 Approved
0.6738 Remote Similarity NPD6778 Approved
0.6738 Remote Similarity NPD6779 Approved
0.6738 Remote Similarity NPD6776 Approved
0.6738 Remote Similarity NPD6780 Approved
0.6738 Remote Similarity NPD6781 Approved
0.6738 Remote Similarity NPD6782 Approved
0.6736 Remote Similarity NPD4869 Clinical (unspecified phase)
0.673 Remote Similarity NPD2438 Suspended
0.6726 Remote Similarity NPD1934 Approved
0.6722 Remote Similarity NPD6784 Approved
0.6722 Remote Similarity NPD6785 Approved
0.672 Remote Similarity NPD7697 Approved
0.672 Remote Similarity NPD7698 Approved
0.672 Remote Similarity NPD7696 Phase 3
0.671 Remote Similarity NPD6798 Discontinued
0.6707 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6705 Remote Similarity NPD3787 Discontinued
0.6705 Remote Similarity NPD7054 Approved
0.6691 Remote Similarity NPD164 Approved
0.6687 Remote Similarity NPD6002 Phase 3
0.6687 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6687 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6687 Remote Similarity NPD5763 Approved
0.6687 Remote Similarity NPD6005 Phase 3
0.6687 Remote Similarity NPD6004 Phase 3
0.6687 Remote Similarity NPD5762 Approved
0.6686 Remote Similarity NPD1465 Phase 2
0.6684 Remote Similarity NPD7871 Phase 2
0.6684 Remote Similarity NPD7870 Phase 2
0.6667 Remote Similarity NPD8032 Phase 2
0.6667 Remote Similarity NPD7472 Approved
0.6667 Remote Similarity NPD3749 Approved
0.6667 Remote Similarity NPD7314 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7701 Phase 2
0.6667 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4110 Phase 3
0.6667 Remote Similarity NPD2799 Discontinued
0.6649 Remote Similarity NPD7801 Approved
0.6648 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6648 Remote Similarity NPD3751 Discontinued
0.6648 Remote Similarity NPD7808 Phase 3
0.6642 Remote Similarity NPD7798 Approved
0.6632 Remote Similarity NPD8151 Discontinued
0.6629 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6628 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6624 Remote Similarity NPD4140 Approved
0.6622 Remote Similarity NPD9545 Approved
0.662 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6619 Remote Similarity NPD6647 Phase 2

Structure

External Identifiers

PubChem CID   44598154
ChEMBL   CHEMBL1796141
ZINC  

Physicochemical Properties

Molecular Weight:  594.25
ALogP:  -1.0038
MLogP:  3.99
XLogP:  6.85
# Rotatable Bonds:  17
Polar Surface Area:  148.82
# H-Bond Aceptor:  10
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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