Natural Product: NPC3746

Natural Product ID:  NPC3746
Common Name:   [(2R,3S,4R,5R,6R)-4,5-Dihydroxy-3,6-Bis[(3,4,5-Trihydroxybenzoyl)Oxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate
IUPAC Name:   [(2R,3S,4R,5R,6R)-4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Synonyms:  
Molecular Formula:   C27H24O18
Standard InCHIKey:  SUAXOYITDJNGFM-HDCOVYJKSA-N
Standard InCHI:  InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27-/m1/s1
Canonical SMILES:  O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)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
NPO5731 Euphorbia humifusa Species Euphorbiaceae Eukaryota UNPD*
NPO2922 Botryosphaeria berengeriana Species Botryosphaeriaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT316 Protein Family Protein kinase C (PKC) Homo sapiens IC50 > 100000 nM 10.1016/S0960-894X(01)81072-6

  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 NPC3746 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 NPC61152
1.0 High Similarity NPC205037
1.0 High Similarity NPC16024
1.0 High Similarity NPC44260
0.9732 High Similarity NPC172419
0.9732 High Similarity NPC238419
0.9724 High Similarity NPC92117
0.9664 High Similarity NPC247629
0.9664 High Similarity NPC239019
0.9655 High Similarity NPC142528
0.9655 High Similarity NPC248257
0.9655 High Similarity NPC120621
0.9592 High Similarity NPC140151
0.9536 High Similarity NPC114791
0.9536 High Similarity NPC104222
0.9536 High Similarity NPC318826
0.9536 High Similarity NPC210501
0.9536 High Similarity NPC141331
0.9477 High Similarity NPC14030
0.9477 High Similarity NPC291957
0.9474 High Similarity NPC289346
0.9448 High Similarity NPC108455
0.9416 High Similarity NPC470898
0.9379 High Similarity NPC22176
0.9379 High Similarity NPC190587
0.9379 High Similarity NPC121573
0.9379 High Similarity NPC226738
0.9379 High Similarity NPC229036
0.9351 High Similarity NPC90905
0.9351 High Similarity NPC285108
0.9351 High Similarity NPC4013
0.9351 High Similarity NPC33298
0.9324 High Similarity NPC75945
0.9236 High Similarity NPC470271
0.9236 High Similarity NPC311389
0.9216 High Similarity NPC472860
0.9216 High Similarity NPC1913
0.92 High Similarity NPC252979
0.9177 High Similarity NPC198125
0.9177 High Similarity NPC197708
0.9177 High Similarity NPC95421
0.9177 High Similarity NPC658
0.9172 High Similarity NPC175793
0.9156 High Similarity NPC289811
0.9156 High Similarity NPC74319
0.9156 High Similarity NPC287872
0.9156 High Similarity NPC160780
0.9128 High Similarity NPC43123
0.9119 High Similarity NPC470272
0.9114 High Similarity NPC43918
0.9114 High Similarity NPC261411
0.9114 High Similarity NPC190204
0.9103 High Similarity NPC225036
0.9103 High Similarity NPC75763
0.9103 High Similarity NPC105525
0.9103 High Similarity NPC12218
0.9097 High Similarity NPC119125
0.9097 High Similarity NPC239966
0.9097 High Similarity NPC166277
0.9097 High Similarity NPC203020
0.9091 High Similarity NPC133984
0.9085 High Similarity NPC172920
0.9085 High Similarity NPC156624
0.9085 High Similarity NPC203757
0.9067 High Similarity NPC42464
0.9062 High Similarity NPC102851
0.9062 High Similarity NPC5786
0.9057 High Similarity NPC149300
0.9038 High Similarity NPC472859
0.9038 High Similarity NPC25389
0.9038 High Similarity NPC311803
0.9007 High Similarity NPC306343
0.9 High Similarity NPC204937
0.9 High Similarity NPC149011
0.9 High Similarity NPC47521
0.8994 High Similarity NPC31034
0.8993 High Similarity NPC473867
0.8968 High Similarity NPC135222
0.8968 High Similarity NPC474010
0.8968 High Similarity NPC104275
0.8968 High Similarity NPC4747
0.8954 High Similarity NPC310661
0.8954 High Similarity NPC105827
0.8924 High Similarity NPC121290
0.8904 High Similarity NPC239943
0.8903 High Similarity NPC300845
0.8903 High Similarity NPC250436
0.8903 High Similarity NPC88803
0.8903 High Similarity NPC104983
0.8903 High Similarity NPC134925
0.8903 High Similarity NPC291948
0.8896 High Similarity NPC327032
0.8896 High Similarity NPC191046
0.8896 High Similarity NPC472723
0.8896 High Similarity NPC194095
0.8896 High Similarity NPC297574
0.8889 High Similarity NPC172033
0.8889 High Similarity NPC175230
0.8889 High Similarity NPC88560
0.8867 High Similarity NPC474465
0.8859 High Similarity NPC50221
0.8859 High Similarity NPC114242
0.8854 High Similarity NPC24164
0.8846 High Similarity NPC160512
0.8846 High Similarity NPC289322
0.8846 High Similarity NPC38779
0.8846 High Similarity NPC114179
0.8846 High Similarity NPC156818
0.8846 High Similarity NPC49173
0.8846 High Similarity NPC68324
0.8841 High Similarity NPC293626
0.8841 High Similarity NPC217387
0.8841 High Similarity NPC196127
0.8841 High Similarity NPC253521
0.8841 High Similarity NPC258044
0.8841 High Similarity NPC37668
0.8841 High Similarity NPC113836
0.8841 High Similarity NPC267680
0.8827 High Similarity NPC47140
0.8827 High Similarity NPC67134
0.879 High Similarity NPC87317
0.8788 High Similarity NPC198902
0.8788 High Similarity NPC80956
0.8782 High Similarity NPC318432
0.8782 High Similarity NPC471405
0.878 High Similarity NPC61904
0.878 High Similarity NPC67629
0.878 High Similarity NPC144097
0.878 High Similarity NPC79736
0.878 High Similarity NPC472991
0.878 High Similarity NPC472992
0.8773 High Similarity NPC472993
0.8773 High Similarity NPC163165
0.8766 High Similarity NPC134905
0.8766 High Similarity NPC36130
0.8758 High Similarity NPC116745
0.8758 High Similarity NPC473818
0.8742 High Similarity NPC41009
0.8742 High Similarity NPC148273
0.8734 High Similarity NPC53889
0.8727 High Similarity NPC476620
0.8727 High Similarity NPC267549
0.8727 High Similarity NPC476619
0.8727 High Similarity NPC476621
0.8727 High Similarity NPC476623
0.8727 High Similarity NPC35167
0.8727 High Similarity NPC476622
0.8727 High Similarity NPC476618
0.8726 High Similarity NPC187205
0.8726 High Similarity NPC257309
0.8726 High Similarity NPC226759
0.872 High Similarity NPC169645
0.872 High Similarity NPC223426
0.872 High Similarity NPC84482
0.872 High Similarity NPC34267
0.872 High Similarity NPC214621
0.872 High Similarity NPC171706
0.872 High Similarity NPC81042
0.8718 High Similarity NPC10205
0.8718 High Similarity NPC145425
0.871 High Similarity NPC157898
0.8707 High Similarity NPC310252
0.8707 High Similarity NPC302583
0.8707 High Similarity NPC84789
0.8707 High Similarity NPC100558
0.8704 High Similarity NPC138927
0.8699 High Similarity NPC18646
0.8688 High Similarity NPC168822
0.8688 High Similarity NPC88043
0.8683 High Similarity NPC97119
0.8683 High Similarity NPC135831
0.8683 High Similarity NPC297503
0.8667 High Similarity NPC154741
0.8667 High Similarity NPC296018
0.865 High Similarity NPC20505
0.865 High Similarity NPC155763
0.865 High Similarity NPC235260
0.8645 High Similarity NPC75695
0.8642 High Similarity NPC217781
0.8642 High Similarity NPC45400
0.8639 High Similarity NPC471345
0.8639 High Similarity NPC156892
0.8634 High Similarity NPC165720
0.8634 High Similarity NPC162169
0.8634 High Similarity NPC475738
0.8634 High Similarity NPC166851
0.8634 High Similarity NPC471788
0.8631 High Similarity NPC231254
0.8627 High Similarity NPC473138
0.8627 High Similarity NPC28776
0.8625 High Similarity NPC77660
0.8625 High Similarity NPC473043
0.8625 High Similarity NPC189142
0.8625 High Similarity NPC246024
0.8623 High Similarity NPC469371
0.8623 High Similarity NPC8940
0.8623 High Similarity NPC53680
0.8623 High Similarity NPC208797
0.8616 High Similarity NPC476373
0.8616 High Similarity NPC24627

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC3746 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
0.8903 High Similarity NPD4868 Clinical (unspecified phase)
0.8562 High Similarity NPD230 Phase 1
0.8543 High Similarity NPD6190 Approved
0.8494 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8485 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8424 Intermediate Similarity NPD7472 Approved
0.8415 Intermediate Similarity NPD3818 Discontinued
0.84 Intermediate Similarity NPD7266 Discontinued
0.8373 Intermediate Similarity NPD6797 Phase 2
0.8364 Intermediate Similarity NPD7054 Approved
0.8323 Intermediate Similarity NPD7251 Discontinued
0.8313 Intermediate Similarity NPD7074 Phase 3
0.8261 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8214 Intermediate Similarity NPD7685 Pre-registration
0.8166 Intermediate Similarity NPD7808 Phase 3
0.8153 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD7228 Approved
0.8072 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8072 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8072 Intermediate Similarity NPD6166 Phase 2
0.7988 Intermediate Similarity NPD6234 Discontinued
0.7987 Intermediate Similarity NPD1653 Approved
0.7963 Intermediate Similarity NPD1465 Phase 2
0.7931 Intermediate Similarity NPD9269 Phase 2
0.7929 Intermediate Similarity NPD5844 Phase 1
0.7901 Intermediate Similarity NPD37 Approved
0.7901 Intermediate Similarity NPD1934 Approved
0.7888 Intermediate Similarity NPD4380 Phase 2
0.7866 Intermediate Similarity NPD4967 Phase 2
0.7866 Intermediate Similarity NPD4965 Approved
0.7866 Intermediate Similarity NPD4966 Approved
0.7853 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD6559 Discontinued
0.7744 Intermediate Similarity NPD2801 Approved
0.7738 Intermediate Similarity NPD6232 Discontinued
0.7719 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD3817 Phase 2
0.7688 Intermediate Similarity NPD7240 Approved
0.7679 Intermediate Similarity NPD7199 Phase 2
0.7655 Intermediate Similarity NPD9268 Approved
0.7651 Intermediate Similarity NPD3882 Suspended
0.7625 Intermediate Similarity NPD1511 Approved
0.7605 Intermediate Similarity NPD7075 Discontinued
0.7602 Intermediate Similarity NPD7473 Discontinued
0.76 Intermediate Similarity NPD8313 Approved
0.76 Intermediate Similarity NPD8312 Approved
0.7598 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD5402 Approved
0.7553 Intermediate Similarity NPD8151 Discontinued
0.7532 Intermediate Similarity NPD943 Approved
0.7531 Intermediate Similarity NPD1512 Approved
0.753 Intermediate Similarity NPD8455 Phase 2
0.7515 Intermediate Similarity NPD7411 Suspended
0.7486 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD4628 Phase 3
0.7425 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD3764 Approved
0.7381 Intermediate Similarity NPD5353 Approved
0.7378 Intermediate Similarity NPD5403 Approved
0.7365 Intermediate Similarity NPD6801 Discontinued
0.7356 Intermediate Similarity NPD3751 Discontinued
0.7347 Intermediate Similarity NPD9545 Approved
0.7338 Intermediate Similarity NPD3027 Phase 3
0.7321 Intermediate Similarity NPD7819 Suspended
0.7312 Intermediate Similarity NPD1549 Phase 2
0.731 Intermediate Similarity NPD5494 Approved
0.7308 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD1613 Approved
0.7301 Intermediate Similarity NPD6799 Approved
0.7278 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD6959 Discontinued
0.7258 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD5401 Approved
0.725 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD1510 Phase 2
0.7228 Intermediate Similarity NPD6535 Approved
0.7228 Intermediate Similarity NPD6534 Approved
0.7225 Intermediate Similarity NPD3787 Discontinued
0.7222 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD3750 Approved
0.7208 Intermediate Similarity NPD9494 Approved
0.7205 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD7680 Approved
0.7196 Intermediate Similarity NPD7435 Discontinued
0.7193 Intermediate Similarity NPD3749 Approved
0.7186 Intermediate Similarity NPD3455 Phase 2
0.7182 Intermediate Similarity NPD8150 Discontinued
0.716 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD8320 Phase 1
0.7158 Intermediate Similarity NPD8319 Approved
0.7152 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD7768 Phase 2
0.7128 Intermediate Similarity NPD6778 Approved
0.7128 Intermediate Similarity NPD6780 Approved
0.7128 Intermediate Similarity NPD6776 Approved
0.7128 Intermediate Similarity NPD6782 Approved
0.7128 Intermediate Similarity NPD6781 Approved
0.7128 Intermediate Similarity NPD6777 Approved
0.7128 Intermediate Similarity NPD6779 Approved
0.7125 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD8166 Discontinued
0.7112 Intermediate Similarity NPD7699 Phase 2
0.7112 Intermediate Similarity NPD7700 Phase 2
0.7097 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD5242 Approved
0.7083 Intermediate Similarity NPD7458 Discontinued
0.7081 Intermediate Similarity NPD1551 Phase 2
0.7072 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD2532 Approved
0.7048 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD2534 Approved
0.7048 Intermediate Similarity NPD2533 Approved
0.7044 Intermediate Similarity NPD1933 Approved
0.7041 Intermediate Similarity NPD6599 Discontinued
0.7026 Intermediate Similarity NPD7783 Phase 2
0.7026 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6385 Approved
0.7 Intermediate Similarity NPD6386 Approved
0.6989 Remote Similarity NPD6212 Phase 3
0.6989 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6989 Remote Similarity NPD6213 Phase 3
0.6988 Remote Similarity NPD7390 Discontinued
0.6982 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1240 Approved
0.6979 Remote Similarity NPD7871 Phase 2
0.6979 Remote Similarity NPD7870 Phase 2
0.6975 Remote Similarity NPD2935 Discontinued
0.6975 Remote Similarity NPD2796 Approved
0.6974 Remote Similarity NPD7874 Approved
0.6974 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6959 Remote Similarity NPD7585 Approved
0.6948 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6937 Remote Similarity NPD447 Suspended
0.6927 Remote Similarity NPD7698 Approved
0.6927 Remote Similarity NPD7697 Approved
0.6927 Remote Similarity NPD7696 Phase 3
0.6918 Remote Similarity NPD6233 Phase 2
0.6914 Remote Similarity NPD3748 Approved
0.6914 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6907 Remote Similarity NPD7583 Approved
0.6906 Remote Similarity NPD7039 Approved
0.6906 Remote Similarity NPD7038 Approved
0.6894 Remote Similarity NPD1607 Approved
0.6875 Remote Similarity NPD6823 Phase 2
0.6872 Remote Similarity NPD7701 Phase 2
0.6871 Remote Similarity NPD5406 Approved
0.6871 Remote Similarity NPD5404 Approved
0.6871 Remote Similarity NPD5408 Approved
0.6871 Remote Similarity NPD5405 Approved
0.6852 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6821 Remote Similarity NPD7584 Approved
0.6818 Remote Similarity NPD1091 Approved
0.6811 Remote Similarity NPD8434 Phase 2
0.6807 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6798 Remote Similarity NPD3926 Phase 2
0.6789 Remote Similarity NPD8090 Clinical (unspecified phase)
0.678 Remote Similarity NPD8127 Discontinued
0.6768 Remote Similarity NPD7801 Approved
0.6761 Remote Similarity NPD919 Approved
0.675 Remote Similarity NPD6798 Discontinued
0.6747 Remote Similarity NPD6674 Discontinued
0.673 Remote Similarity NPD4908 Phase 1
0.6716 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6712 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6706 Remote Similarity NPD6273 Approved
0.6705 Remote Similarity NPD6971 Discontinued
0.6687 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6686 Remote Similarity NPD4357 Discontinued
0.6686 Remote Similarity NPD3226 Approved
0.6684 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5953 Discontinued
0.6648 Remote Similarity NPD5711 Approved
0.6648 Remote Similarity NPD7229 Phase 3
0.6648 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6648 Remote Similarity NPD5710 Approved
0.6647 Remote Similarity NPD1652 Phase 2
0.6646 Remote Similarity NPD7097 Phase 1
0.6646 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6646 Remote Similarity NPD1203 Approved
0.6645 Remote Similarity NPD9493 Approved
0.6627 Remote Similarity NPD7440 Discontinued
0.6609 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6595 Remote Similarity NPD7549 Discontinued
0.6593 Remote Similarity NPD7799 Discontinued
0.6592 Remote Similarity NPD1247 Approved
0.6582 Remote Similarity NPD3225 Approved
0.657 Remote Similarity NPD920 Approved
0.6566 Remote Similarity NPD6099 Approved
0.6566 Remote Similarity NPD6100 Approved
0.6564 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6561 Remote Similarity NPD1608 Approved

Structure

External Identifiers

PubChem CID   10349127
ChEMBL   CHEMBL1159462
ZINC  

Physicochemical Properties

Molecular Weight:  636.10
ALogP:  -5.5485
MLogP:  2.45
XLogP:  -0.518
# Rotatable Bonds:  21
Polar Surface Area:  310.66
# H-Bond Aceptor:  9
# H-Bond Donor:  11
# Rings:  4
# Heavy Atoms:  45

Download Data

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