Natural Product: NPC469650

Natural Product ID:  NPC469650
Common Name:   Remurin B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C41H30O28
Standard InCHIKey:  WPJMAYJIGJACCS-MCUYVTBYSA-N
Standard InCHI:  InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41-56,63H,7H2,(H,57,58)/t19-,33-,34+,35-,41-/m1/s1
Canonical SMILES:  O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1O)O)O)cc(O)c(c3O)O)O)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
NPO20417 Tamarix nilotica Species Tamaricaceae Eukaryota PMID[20405847]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2385 Cell Line HSC-3 Homo sapiens CC50 = 63300 nM DrugMatrix in vitro pharmacology data
NPT2394 Cell Line HSC-4 Homo sapiens CC50 = 60000 nM 17845002
NPT924 Cell Line HSC-2 Homo sapiens CC50 = 32300 nM 7506311
NPT116 Cell Line HL-60 Homo sapiens CC50 = 41700 nM 11754610

  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 NPC469650 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
0.9882 High Similarity NPC261623
0.9882 High Similarity NPC111490
0.9826 High Similarity NPC31208
0.9826 High Similarity NPC93065
0.9826 High Similarity NPC472721
0.9826 High Similarity NPC160543
0.9826 High Similarity NPC472724
0.9826 High Similarity NPC472720
0.9826 High Similarity NPC469652
0.9825 High Similarity NPC469649
0.9825 High Similarity NPC260521
0.9767 High Similarity NPC240200
0.9767 High Similarity NPC158214
0.9767 High Similarity NPC477083
0.9767 High Similarity NPC223534
0.9767 High Similarity NPC290289
0.9767 High Similarity NPC477081
0.9711 High Similarity NPC187632
0.9657 High Similarity NPC477082
0.9655 High Similarity NPC97924
0.9655 High Similarity NPC40078
0.9655 High Similarity NPC471091
0.9595 High Similarity NPC65489
0.9593 High Similarity NPC231254
0.9591 High Similarity NPC8940
0.9532 High Similarity NPC80956
0.9438 High Similarity NPC3474
0.9438 High Similarity NPC189312
0.9415 High Similarity NPC472723
0.9371 High Similarity NPC269625
0.9333 High Similarity NPC174140
0.9322 High Similarity NPC264302
0.9318 High Similarity NPC269046
0.931 High Similarity NPC129533
0.931 High Similarity NPC123259
0.9306 High Similarity NPC472725
0.9306 High Similarity NPC472726
0.9302 High Similarity NPC297574
0.9266 High Similarity NPC201814
0.9261 High Similarity NPC179947
0.9261 High Similarity NPC237202
0.9249 High Similarity NPC476619
0.9249 High Similarity NPC476622
0.9249 High Similarity NPC476621
0.9249 High Similarity NPC476623
0.9249 High Similarity NPC476618
0.9249 High Similarity NPC476620
0.9231 High Similarity NPC175793
0.9209 High Similarity NPC119094
0.9209 High Similarity NPC173872
0.9209 High Similarity NPC473618
0.9191 High Similarity NPC472992
0.9191 High Similarity NPC472991
0.9176 High Similarity NPC311389
0.9176 High Similarity NPC43918
0.9176 High Similarity NPC261411
0.9176 High Similarity NPC470271
0.9176 High Similarity NPC190204
0.9148 High Similarity NPC49690
0.9138 High Similarity NPC265380
0.9138 High Similarity NPC472387
0.9123 High Similarity NPC198125
0.9123 High Similarity NPC95421
0.9111 High Similarity NPC476358
0.9101 High Similarity NPC142291
0.9101 High Similarity NPC7839
0.9091 High Similarity NPC135831
0.9091 High Similarity NPC297503
0.9091 High Similarity NPC97119
0.9086 High Similarity NPC185275
0.9086 High Similarity NPC471030
0.9075 High Similarity NPC175230
0.9075 High Similarity NPC172033
0.9075 High Similarity NPC88560
0.907 High Similarity NPC47521
0.907 High Similarity NPC149011
0.907 High Similarity NPC470272
0.907 High Similarity NPC204937
0.9064 High Similarity NPC31034
0.9045 High Similarity NPC105591
0.9045 High Similarity NPC475179
0.904 High Similarity NPC470416
0.9034 High Similarity NPC125352
0.9017 High Similarity NPC47140
0.9017 High Similarity NPC67134
0.9017 High Similarity NPC65333
0.9012 High Similarity NPC149300
0.8989 High Similarity NPC112380
0.8989 High Similarity NPC474093
0.8989 High Similarity NPC104910
0.8983 High Similarity NPC132111
0.8983 High Similarity NPC476203
0.8983 High Similarity NPC36138
0.8977 High Similarity NPC324742
0.8971 High Similarity NPC67629
0.8971 High Similarity NPC79736
0.8967 High Similarity NPC470450
0.8966 High Similarity NPC46640
0.8966 High Similarity NPC263119
0.8966 High Similarity NPC34436
0.8966 High Similarity NPC472993
0.8966 High Similarity NPC166674
0.8966 High Similarity NPC473550
0.8966 High Similarity NPC219600
0.896 High Similarity NPC181778
0.896 High Similarity NPC224462
0.896 High Similarity NPC476365
0.896 High Similarity NPC34287
0.896 High Similarity NPC471416
0.8953 High Similarity NPC473818
0.8941 High Similarity NPC291957
0.8941 High Similarity NPC14030
0.8933 High Similarity NPC472722
0.8927 High Similarity NPC170203
0.8927 High Similarity NPC208797
0.8927 High Similarity NPC469371
0.8927 High Similarity NPC53680
0.8927 High Similarity NPC117668
0.892 High Similarity NPC253521
0.892 High Similarity NPC258044
0.892 High Similarity NPC267680
0.892 High Similarity NPC267549
0.892 High Similarity NPC217387
0.892 High Similarity NPC293626
0.892 High Similarity NPC471789
0.892 High Similarity NPC196127
0.892 High Similarity NPC37668
0.892 High Similarity NPC113836
0.8908 High Similarity NPC254540
0.8908 High Similarity NPC5786
0.8908 High Similarity NPC271848
0.8908 High Similarity NPC100251
0.8908 High Similarity NPC81332
0.8908 High Similarity NPC262580
0.8908 High Similarity NPC102851
0.8908 High Similarity NPC211594
0.8908 High Similarity NPC472386
0.8908 High Similarity NPC260263
0.8908 High Similarity NPC289396
0.8908 High Similarity NPC307518
0.8908 High Similarity NPC259152
0.8908 High Similarity NPC172807
0.8908 High Similarity NPC212038
0.8908 High Similarity NPC48773
0.8908 High Similarity NPC205076
0.8908 High Similarity NPC3583
0.8902 High Similarity NPC112755
0.8902 High Similarity NPC471457
0.8902 High Similarity NPC183036
0.8902 High Similarity NPC170675
0.8889 High Similarity NPC470898
0.8883 High Similarity NPC473686
0.8883 High Similarity NPC221140
0.8883 High Similarity NPC475352
0.8883 High Similarity NPC229817
0.8883 High Similarity NPC475220
0.8876 High Similarity NPC35924
0.8876 High Similarity NPC470718
0.8876 High Similarity NPC473717
0.8876 High Similarity NPC473631
0.8876 High Similarity NPC199172
0.8876 High Similarity NPC293227
0.8876 High Similarity NPC475662
0.887 High Similarity NPC212290
0.8864 High Similarity NPC61904
0.8864 High Similarity NPC268533
0.8864 High Similarity NPC144097
0.8857 High Similarity NPC239549
0.8857 High Similarity NPC98583
0.8857 High Similarity NPC51774
0.8857 High Similarity NPC236191
0.8851 High Similarity NPC22195
0.8851 High Similarity NPC44558
0.8851 High Similarity NPC474434
0.8851 High Similarity NPC183357
0.8851 High Similarity NPC105511
0.8851 High Similarity NPC21190
0.8844 High Similarity NPC45618
0.8844 High Similarity NPC217781
0.8844 High Similarity NPC243877
0.8844 High Similarity NPC298847
0.8844 High Similarity NPC14662
0.8844 High Similarity NPC58716
0.8844 High Similarity NPC45400
0.8844 High Similarity NPC116745
0.8844 High Similarity NPC146792
0.8837 High Similarity NPC165720
0.8833 High Similarity NPC72554
0.8833 High Similarity NPC97817
0.8833 High Similarity NPC30011
0.883 High Similarity NPC4013
0.883 High Similarity NPC90905
0.8827 High Similarity NPC460984
0.8827 High Similarity NPC318119
0.8827 High Similarity NPC21359
0.8827 High Similarity NPC470717
0.8827 High Similarity NPC25946
0.8827 High Similarity NPC470451
0.8827 High Similarity NPC470455
0.8827 High Similarity NPC470713

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469650 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
0.8807 High Similarity NPD4338 Clinical (unspecified phase)
0.88 High Similarity NPD7993 Clinical (unspecified phase)
0.8757 High Similarity NPD4868 Clinical (unspecified phase)
0.8636 High Similarity NPD7074 Phase 3
0.8636 High Similarity NPD7472 Approved
0.8629 High Similarity NPD3818 Discontinued
0.8619 High Similarity NPD8397 Clinical (unspecified phase)
0.858 High Similarity NPD5844 Phase 1
0.858 High Similarity NPD7054 Approved
0.8547 High Similarity NPD8313 Approved
0.8547 High Similarity NPD8312 Approved
0.8514 High Similarity NPD6166 Phase 2
0.8514 High Similarity NPD6167 Clinical (unspecified phase)
0.8514 High Similarity NPD6168 Clinical (unspecified phase)
0.8492 Intermediate Similarity NPD7808 Phase 3
0.8483 Intermediate Similarity NPD6797 Phase 2
0.8436 Intermediate Similarity NPD7251 Discontinued
0.8421 Intermediate Similarity NPD1465 Phase 2
0.8382 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8324 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8295 Intermediate Similarity NPD6232 Discontinued
0.8256 Intermediate Similarity NPD1934 Approved
0.8247 Intermediate Similarity NPD8151 Discontinued
0.8239 Intermediate Similarity NPD6959 Discontinued
0.8208 Intermediate Similarity NPD2801 Approved
0.8156 Intermediate Similarity NPD7473 Discontinued
0.8111 Intermediate Similarity NPD7228 Approved
0.8103 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8066 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8033 Intermediate Similarity NPD6559 Discontinued
0.8 Intermediate Similarity NPD8455 Phase 2
0.8 Intermediate Similarity NPD7819 Suspended
0.7978 Intermediate Similarity NPD5494 Approved
0.7966 Intermediate Similarity NPD3749 Approved
0.7955 Intermediate Similarity NPD5402 Approved
0.7955 Intermediate Similarity NPD3817 Phase 2
0.7933 Intermediate Similarity NPD7199 Phase 2
0.7931 Intermediate Similarity NPD4380 Phase 2
0.7921 Intermediate Similarity NPD6234 Discontinued
0.7919 Intermediate Similarity NPD1653 Approved
0.7912 Intermediate Similarity NPD3751 Discontinued
0.791 Intermediate Similarity NPD7768 Phase 2
0.791 Intermediate Similarity NPD3882 Suspended
0.7889 Intermediate Similarity NPD7783 Phase 2
0.7889 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7889 Intermediate Similarity NPD3787 Discontinued
0.7865 Intermediate Similarity NPD7075 Discontinued
0.7841 Intermediate Similarity NPD37 Approved
0.7809 Intermediate Similarity NPD4965 Approved
0.7809 Intermediate Similarity NPD4966 Approved
0.7809 Intermediate Similarity NPD4967 Phase 2
0.7806 Intermediate Similarity NPD7435 Discontinued
0.7791 Intermediate Similarity NPD1511 Approved
0.7784 Intermediate Similarity NPD7411 Suspended
0.7766 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7766 Intermediate Similarity NPD7871 Phase 2
0.7766 Intermediate Similarity NPD7870 Phase 2
0.7753 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7747 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD6780 Approved
0.7744 Intermediate Similarity NPD6782 Approved
0.7744 Intermediate Similarity NPD6776 Approved
0.7744 Intermediate Similarity NPD6778 Approved
0.7744 Intermediate Similarity NPD6781 Approved
0.7744 Intermediate Similarity NPD6777 Approved
0.7744 Intermediate Similarity NPD6779 Approved
0.7742 Intermediate Similarity NPD7240 Approved
0.7742 Intermediate Similarity NPD7685 Pre-registration
0.7701 Intermediate Similarity NPD1512 Approved
0.7697 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7662 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7662 Intermediate Similarity NPD7874 Approved
0.7657 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD6801 Discontinued
0.7626 Intermediate Similarity NPD7696 Phase 3
0.7626 Intermediate Similarity NPD7697 Approved
0.7626 Intermediate Similarity NPD7698 Approved
0.7602 Intermediate Similarity NPD1549 Phase 2
0.7562 Intermediate Similarity NPD7701 Phase 2
0.7557 Intermediate Similarity NPD5403 Approved
0.7544 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD3750 Approved
0.75 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7487 Intermediate Similarity NPD6534 Approved
0.7487 Intermediate Similarity NPD6823 Phase 2
0.7487 Intermediate Similarity NPD6535 Approved
0.7486 Intermediate Similarity NPD6799 Approved
0.7486 Intermediate Similarity NPD7390 Discontinued
0.7471 Intermediate Similarity NPD6190 Approved
0.7464 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD7700 Phase 2
0.7462 Intermediate Similarity NPD7699 Phase 2
0.7451 Intermediate Similarity NPD7801 Approved
0.7448 Intermediate Similarity NPD8150 Discontinued
0.7443 Intermediate Similarity NPD2533 Approved
0.7443 Intermediate Similarity NPD2534 Approved
0.7443 Intermediate Similarity NPD5401 Approved
0.7443 Intermediate Similarity NPD2532 Approved
0.7443 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.743 Intermediate Similarity NPD6599 Discontinued
0.7386 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7366 Intermediate Similarity NPD3926 Phase 2
0.7363 Intermediate Similarity NPD7680 Approved
0.7353 Intermediate Similarity NPD230 Phase 1
0.7345 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD8320 Phase 1
0.7327 Intermediate Similarity NPD8319 Approved
0.7326 Intermediate Similarity NPD1510 Phase 2
0.7314 Intermediate Similarity NPD4628 Phase 3
0.7294 Intermediate Similarity NPD1613 Approved
0.7294 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD2796 Approved
0.7283 Intermediate Similarity NPD2935 Discontinued
0.7278 Intermediate Similarity NPD3226 Approved
0.7268 Intermediate Similarity NPD8434 Phase 2
0.7259 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD6213 Phase 3
0.7259 Intermediate Similarity NPD6212 Phase 3
0.7258 Intermediate Similarity NPD1247 Approved
0.7243 Intermediate Similarity NPD919 Approved
0.7241 Intermediate Similarity NPD7266 Discontinued
0.7225 Intermediate Similarity NPD3748 Approved
0.7193 Intermediate Similarity NPD943 Approved
0.7184 Intermediate Similarity NPD5408 Approved
0.7184 Intermediate Similarity NPD1551 Phase 2
0.7184 Intermediate Similarity NPD5404 Approved
0.7184 Intermediate Similarity NPD5406 Approved
0.7184 Intermediate Similarity NPD5405 Approved
0.7182 Intermediate Similarity NPD7458 Discontinued
0.7166 Intermediate Similarity NPD8127 Discontinued
0.7159 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD1933 Approved
0.7151 Intermediate Similarity NPD447 Suspended
0.715 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD4287 Approved
0.7101 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD1240 Approved
0.7062 Intermediate Similarity NPD6674 Discontinued
0.7062 Intermediate Similarity NPD7549 Discontinued
0.7059 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD2346 Discontinued
0.7037 Intermediate Similarity NPD5711 Approved
0.7037 Intermediate Similarity NPD7229 Phase 3
0.7037 Intermediate Similarity NPD5710 Approved
0.7029 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7022 Intermediate Similarity NPD7003 Approved
0.7018 Intermediate Similarity NPD3027 Phase 3
0.7011 Intermediate Similarity NPD1607 Approved
0.7005 Intermediate Similarity NPD7584 Approved
0.6991 Remote Similarity NPD5619 Clinical (unspecified phase)
0.699 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6979 Remote Similarity NPD7177 Discontinued
0.6978 Remote Similarity NPD920 Approved
0.6977 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6972 Remote Similarity NPD8059 Phase 3
0.6972 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6961 Remote Similarity NPD642 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5953 Discontinued
0.6957 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6934 Remote Similarity NPD7930 Approved
0.6932 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6927 Remote Similarity NPD8166 Discontinued
0.6927 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6273 Approved
0.6911 Remote Similarity NPD5242 Approved
0.6898 Remote Similarity NPD5353 Approved
0.6893 Remote Similarity NPD5006 Approved
0.6893 Remote Similarity NPD5005 Approved
0.689 Remote Similarity NPD7585 Approved
0.6879 Remote Similarity NPD3764 Approved
0.6872 Remote Similarity NPD2800 Approved
0.6872 Remote Similarity NPD1243 Approved
0.686 Remote Similarity NPD4908 Phase 1
0.6856 Remote Similarity NPD7286 Phase 2
0.6854 Remote Similarity NPD2344 Approved
0.6851 Remote Similarity NPD643 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7583 Approved
0.6839 Remote Similarity NPD6233 Phase 2
0.6836 Remote Similarity NPD2799 Discontinued
0.6809 Remote Similarity NPD4288 Approved
0.6805 Remote Similarity NPD9269 Phase 2
0.6798 Remote Similarity NPD6099 Approved
0.6798 Remote Similarity NPD6100 Approved
0.6784 Remote Similarity NPD1203 Approved
0.6782 Remote Similarity NPD6798 Discontinued
0.6782 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6782 Remote Similarity NPD2313 Discontinued
0.678 Remote Similarity NPD4420 Approved
0.678 Remote Similarity NPD7097 Phase 1
0.6765 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6763 Remote Similarity NPD6832 Phase 2
0.6751 Remote Similarity NPD7038 Approved

Structure

External Identifiers

PubChem CID   46886884
ChEMBL   CHEMBL1096300
ZINC  

Physicochemical Properties

Molecular Weight:  970.09
ALogP:  -8.335
MLogP:  2.89
XLogP:  -0.88
# Rotatable Bonds:  26
Polar Surface Area:  484.64
# H-Bond Aceptor:  12
# H-Bond Donor:  17
# Rings:  7
# Heavy Atoms:  69

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs