Natural Product: NPC475738

Natural Product ID:  NPC475738
Common Name:   (8R*,7's*,8'r*)-5,5'-Dimethoxy-7-Oxolariciresinol 9'-O-Beta-D-Xylopyranoside
IUPAC Name:   (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-3-yl]methanone
Synonyms:  
Molecular Formula:   C27H34O13
Standard InCHIKey:  BYUHEXFWFLDLFX-XYFYXYIHSA-N
Standard InCHI:  InChI=1S/C27H34O13/c1-34-17-5-12(6-18(35-2)23(17)31)21(29)14-9-38-26(13-7-19(36-3)24(32)20(8-13)37-4)15(14)10-39-27-25(33)22(30)16(28)11-40-27/h5-8,14-16,22,25-28,30-33H,9-11H2,1-4H3/t14-,15+,16-,22+,25-,26-,27-/m1/s1
Canonical SMILES:  COc1cc(cc(c1O)OC)[C@H]1OC[C@H]([C@@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)c1cc(OC)c(c(c1)OC)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
NPO33006 neoalsomitra integrifoliola Species Cucurbitaceae Eukaryota PMID[18396904]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 3.89 % 11495582

  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 NPC475738 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
0.9419 High Similarity NPC287504
0.9383 High Similarity NPC212748
0.9295 High Similarity NPC25127
0.9255 High Similarity NPC165720
0.925 High Similarity NPC76687
0.925 High Similarity NPC148273
0.9241 High Similarity NPC472860
0.9207 High Similarity NPC235575
0.9207 High Similarity NPC261254
0.9202 High Similarity NPC229687
0.9193 High Similarity NPC88043
0.9167 High Similarity NPC151425
0.9157 High Similarity NPC257714
0.9146 High Similarity NPC224462
0.9146 High Similarity NPC72249
0.9141 High Similarity NPC116745
0.9141 High Similarity NPC45400
0.9141 High Similarity NPC229729
0.913 High Similarity NPC300537
0.913 High Similarity NPC127782
0.9125 High Similarity NPC203020
0.9125 High Similarity NPC239966
0.9119 High Similarity NPC1913
0.9119 High Similarity NPC226759
0.9107 High Similarity NPC170203
0.9103 High Similarity NPC62354
0.9091 High Similarity NPC48773
0.9091 High Similarity NPC205076
0.9091 High Similarity NPC307518
0.9091 High Similarity NPC469506
0.9085 High Similarity NPC183036
0.908 High Similarity NPC5778
0.908 High Similarity NPC236934
0.9074 High Similarity NPC469518
0.9074 High Similarity NPC469475
0.9074 High Similarity NPC222936
0.9074 High Similarity NPC284960
0.9062 High Similarity NPC289811
0.9062 High Similarity NPC160780
0.903 High Similarity NPC177731
0.903 High Similarity NPC44328
0.903 High Similarity NPC22195
0.903 High Similarity NPC231194
0.903 High Similarity NPC21190
0.903 High Similarity NPC44558
0.903 High Similarity NPC79056
0.903 High Similarity NPC105095
0.903 High Similarity NPC51326
0.903 High Similarity NPC34287
0.903 High Similarity NPC105511
0.903 High Similarity NPC471416
0.903 High Similarity NPC474434
0.903 High Similarity NPC183357
0.9024 High Similarity NPC48640
0.9024 High Similarity NPC477502
0.9024 High Similarity NPC149244
0.9018 High Similarity NPC22832
0.9018 High Similarity NPC311830
0.9012 High Similarity NPC41009
0.9012 High Similarity NPC469575
0.9012 High Similarity NPC473043
0.9006 High Similarity NPC166277
0.9006 High Similarity NPC119125
0.9 High Similarity NPC4747
0.9 High Similarity NPC104275
0.8988 High Similarity NPC241196
0.8982 High Similarity NPC469354
0.8982 High Similarity NPC472607
0.8974 High Similarity NPC474903
0.897 High Similarity NPC472381
0.897 High Similarity NPC472383
0.897 High Similarity NPC105025
0.897 High Similarity NPC61791
0.897 High Similarity NPC475942
0.897 High Similarity NPC209296
0.897 High Similarity NPC195257
0.897 High Similarity NPC45638
0.897 High Similarity NPC210042
0.897 High Similarity NPC58053
0.897 High Similarity NPC43587
0.897 High Similarity NPC471457
0.897 High Similarity NPC469931
0.897 High Similarity NPC95855
0.897 High Similarity NPC93337
0.897 High Similarity NPC293629
0.897 High Similarity NPC226294
0.897 High Similarity NPC112755
0.897 High Similarity NPC201292
0.897 High Similarity NPC476771
0.897 High Similarity NPC186807
0.897 High Similarity NPC170675
0.8963 High Similarity NPC254306
0.8957 High Similarity NPC29830
0.8957 High Similarity NPC191306
0.8957 High Similarity NPC309025
0.8957 High Similarity NPC19709
0.8957 High Similarity NPC94777
0.8957 High Similarity NPC270335
0.8957 High Similarity NPC88023
0.8957 High Similarity NPC470178
0.8957 High Similarity NPC168822
0.8957 High Similarity NPC243930
0.8951 High Similarity NPC311803
0.8951 High Similarity NPC25389
0.8951 High Similarity NPC472859
0.8951 High Similarity NPC260640
0.8951 High Similarity NPC295009
0.8941 High Similarity NPC473883
0.8938 High Similarity NPC471405
0.8935 High Similarity NPC212290
0.8931 High Similarity NPC136757
0.8929 High Similarity NPC473713
0.8922 High Similarity NPC51774
0.8922 High Similarity NPC175230
0.8922 High Similarity NPC208668
0.8922 High Similarity NPC236191
0.8922 High Similarity NPC204693
0.8922 High Similarity NPC172033
0.8922 High Similarity NPC239549
0.8922 High Similarity NPC88560
0.8916 High Similarity NPC206123
0.8916 High Similarity NPC204937
0.8916 High Similarity NPC149011
0.8909 High Similarity NPC45618
0.8909 High Similarity NPC42892
0.8909 High Similarity NPC146792
0.8909 High Similarity NPC226304
0.8909 High Similarity NPC325555
0.8909 High Similarity NPC93099
0.8909 High Similarity NPC265530
0.8909 High Similarity NPC135345
0.8909 High Similarity NPC58716
0.8902 High Similarity NPC180586
0.8902 High Similarity NPC34531
0.8896 High Similarity NPC77660
0.8896 High Similarity NPC285108
0.8896 High Similarity NPC33298
0.8896 High Similarity NPC125991
0.8896 High Similarity NPC189142
0.8896 High Similarity NPC469512
0.8889 High Similarity NPC110349
0.8889 High Similarity NPC225624
0.8889 High Similarity NPC285973
0.8882 High Similarity NPC299520
0.8882 High Similarity NPC167595
0.8882 High Similarity NPC129684
0.8876 High Similarity NPC469418
0.8876 High Similarity NPC267549
0.8876 High Similarity NPC469600
0.8875 High Similarity NPC172920
0.8875 High Similarity NPC10205
0.8875 High Similarity NPC156624
0.8869 High Similarity NPC102028
0.8869 High Similarity NPC142996
0.8869 High Similarity NPC108202
0.8868 High Similarity NPC310661
0.8868 High Similarity NPC105827
0.8862 High Similarity NPC476405
0.8862 High Similarity NPC476772
0.8862 High Similarity NPC245452
0.8862 High Similarity NPC178737
0.8862 High Similarity NPC475155
0.8862 High Similarity NPC254540
0.8862 High Similarity NPC256760
0.8862 High Similarity NPC117260
0.8862 High Similarity NPC172807
0.8862 High Similarity NPC211594
0.8862 High Similarity NPC471181
0.8862 High Similarity NPC472386
0.8862 High Similarity NPC301683
0.8862 High Similarity NPC267254
0.8861 High Similarity NPC140151
0.8855 High Similarity NPC120099
0.8855 High Similarity NPC219904
0.8855 High Similarity NPC223747
0.8855 High Similarity NPC86008
0.8855 High Similarity NPC225434
0.8855 High Similarity NPC105283
0.8855 High Similarity NPC52382
0.8855 High Similarity NPC270578
0.8855 High Similarity NPC203050
0.8854 High Similarity NPC92117
0.8848 High Similarity NPC255615
0.8848 High Similarity NPC210073
0.8848 High Similarity NPC99957
0.8848 High Similarity NPC73855
0.8848 High Similarity NPC135599
0.8848 High Similarity NPC21100
0.8848 High Similarity NPC181616
0.8848 High Similarity NPC197285
0.8848 High Similarity NPC115674
0.8848 High Similarity NPC328940
0.8848 High Similarity NPC67037
0.8848 High Similarity NPC113968
0.8848 High Similarity NPC277174
0.8841 High Similarity NPC18100
0.8841 High Similarity NPC475865
0.8841 High Similarity NPC124038
0.8834 High Similarity NPC182045
0.8834 High Similarity NPC162668

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475738 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
0.9259 High Similarity NPD3818 Discontinued
0.903 High Similarity NPD7074 Phase 3
0.897 High Similarity NPD7054 Approved
0.8916 High Similarity NPD7472 Approved
0.8698 High Similarity NPD7251 Discontinued
0.865 High Similarity NPD4381 Clinical (unspecified phase)
0.8647 High Similarity NPD4338 Clinical (unspecified phase)
0.8647 High Similarity NPD7808 Phase 3
0.8639 High Similarity NPD6797 Phase 2
0.8634 High Similarity NPD1934 Approved
0.8571 High Similarity NPD7228 Approved
0.8485 Intermediate Similarity NPD6234 Discontinued
0.848 Intermediate Similarity NPD7685 Pre-registration
0.8476 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8476 Intermediate Similarity NPD3882 Suspended
0.8466 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8452 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8452 Intermediate Similarity NPD6166 Phase 2
0.8452 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8438 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.8405 Intermediate Similarity NPD37 Approved
0.8372 Intermediate Similarity NPD6559 Discontinued
0.8364 Intermediate Similarity NPD4966 Approved
0.8364 Intermediate Similarity NPD4967 Phase 2
0.8364 Intermediate Similarity NPD4965 Approved
0.8354 Intermediate Similarity NPD2801 Approved
0.8323 Intermediate Similarity NPD5494 Approved
0.8304 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8286 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.8282 Intermediate Similarity NPD4380 Phase 2
0.8187 Intermediate Similarity NPD7473 Discontinued
0.8103 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8095 Intermediate Similarity NPD7075 Discontinued
0.8084 Intermediate Similarity NPD3817 Phase 2
0.8059 Intermediate Similarity NPD7199 Phase 2
0.8057 Intermediate Similarity NPD7240 Approved
0.8025 Intermediate Similarity NPD1511 Approved
0.8025 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.8024 Intermediate Similarity NPD1465 Phase 2
0.8012 Intermediate Similarity NPD6232 Discontinued
0.7956 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7927 Intermediate Similarity NPD1512 Approved
0.7917 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD7819 Suspended
0.7898 Intermediate Similarity NPD230 Phase 1
0.7886 Intermediate Similarity NPD5844 Phase 1
0.7875 Intermediate Similarity NPD7266 Discontinued
0.787 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7861 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7845 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD1653 Approved
0.7826 Intermediate Similarity NPD1549 Phase 2
0.7765 Intermediate Similarity NPD8312 Approved
0.7765 Intermediate Similarity NPD8313 Approved
0.7764 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7764 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7756 Intermediate Similarity NPD3027 Phase 3
0.7751 Intermediate Similarity NPD6801 Discontinued
0.775 Intermediate Similarity NPD1510 Phase 2
0.7708 Intermediate Similarity NPD8151 Discontinued
0.7701 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD6190 Approved
0.7661 Intermediate Similarity NPD5402 Approved
0.7657 Intermediate Similarity NPD3926 Phase 2
0.7651 Intermediate Similarity NPD2534 Approved
0.7651 Intermediate Similarity NPD2532 Approved
0.7651 Intermediate Similarity NPD2533 Approved
0.7651 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7644 Intermediate Similarity NPD6959 Discontinued
0.7627 Intermediate Similarity NPD3751 Discontinued
0.7624 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7622 Intermediate Similarity NPD4628 Phase 3
0.761 Intermediate Similarity NPD943 Approved
0.761 Intermediate Similarity NPD1240 Approved
0.7607 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD2796 Approved
0.759 Intermediate Similarity NPD6799 Approved
0.7588 Intermediate Similarity NPD7411 Suspended
0.7566 Intermediate Similarity NPD6778 Approved
0.7566 Intermediate Similarity NPD6777 Approved
0.7566 Intermediate Similarity NPD6782 Approved
0.7566 Intermediate Similarity NPD6781 Approved
0.7566 Intermediate Similarity NPD6776 Approved
0.7566 Intermediate Similarity NPD6780 Approved
0.7566 Intermediate Similarity NPD6779 Approved
0.7558 Intermediate Similarity NPD5353 Approved
0.7541 Intermediate Similarity NPD8434 Phase 2
0.7539 Intermediate Similarity NPD7435 Discontinued
0.7539 Intermediate Similarity NPD7680 Approved
0.7529 Intermediate Similarity NPD6599 Discontinued
0.7516 Intermediate Similarity NPD1607 Approved
0.7515 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3787 Discontinued
0.75 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1613 Approved
0.7471 Intermediate Similarity NPD3749 Approved
0.7456 Intermediate Similarity NPD5403 Approved
0.7448 Intermediate Similarity NPD7696 Phase 3
0.7448 Intermediate Similarity NPD7697 Approved
0.7448 Intermediate Similarity NPD7698 Approved
0.7443 Intermediate Similarity NPD1247 Approved
0.744 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD919 Approved
0.7416 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7409 Intermediate Similarity NPD7871 Phase 2
0.7409 Intermediate Similarity NPD7870 Phase 2
0.7405 Intermediate Similarity NPD9494 Approved
0.7396 Intermediate Similarity NPD6823 Phase 2
0.7385 Intermediate Similarity NPD7701 Phase 2
0.7368 Intermediate Similarity NPD7458 Discontinued
0.736 Intermediate Similarity NPD7801 Approved
0.736 Intermediate Similarity NPD5242 Approved
0.7349 Intermediate Similarity NPD2800 Approved
0.7337 Intermediate Similarity NPD5401 Approved
0.7333 Intermediate Similarity NPD7584 Approved
0.7314 Intermediate Similarity NPD7768 Phase 2
0.731 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD7874 Approved
0.7305 Intermediate Similarity NPD3750 Approved
0.7302 Intermediate Similarity NPD6535 Approved
0.7302 Intermediate Similarity NPD6534 Approved
0.7299 Intermediate Similarity NPD8455 Phase 2
0.7296 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD7700 Phase 2
0.7277 Intermediate Similarity NPD7699 Phase 2
0.7273 Intermediate Similarity NPD2935 Discontinued
0.7273 Intermediate Similarity NPD6100 Approved
0.7273 Intermediate Similarity NPD6099 Approved
0.7261 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD8150 Discontinued
0.725 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD6674 Discontinued
0.7239 Intermediate Similarity NPD1933 Approved
0.7231 Intermediate Similarity NPD8319 Approved
0.7231 Intermediate Similarity NPD8320 Phase 1
0.7212 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD5710 Approved
0.7207 Intermediate Similarity NPD5711 Approved
0.7202 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD9269 Phase 2
0.7195 Intermediate Similarity NPD6651 Approved
0.7186 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD7783 Phase 2
0.7184 Intermediate Similarity NPD6385 Approved
0.7184 Intermediate Similarity NPD6386 Approved
0.7164 Intermediate Similarity NPD7930 Approved
0.716 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD920 Approved
0.7151 Intermediate Similarity NPD8127 Discontinued
0.7143 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD447 Suspended
0.7134 Intermediate Similarity NPD3705 Approved
0.7128 Intermediate Similarity NPD5006 Approved
0.7128 Intermediate Similarity NPD5005 Approved
0.7126 Intermediate Similarity NPD2344 Approved
0.7126 Intermediate Similarity NPD7028 Phase 2
0.7125 Intermediate Similarity NPD2798 Approved
0.7108 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD3226 Approved
0.7068 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD6213 Phase 3
0.7068 Intermediate Similarity NPD6212 Phase 3
0.7066 Intermediate Similarity NPD1551 Phase 2
0.7055 Intermediate Similarity NPD3764 Approved
0.7053 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD1243 Approved
0.7037 Intermediate Similarity NPD6841 Approved
0.7037 Intermediate Similarity NPD6842 Approved
0.7037 Intermediate Similarity NPD6843 Phase 3
0.7035 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD7585 Approved
0.7027 Intermediate Similarity NPD5953 Discontinued
0.7017 Intermediate Similarity NPD7229 Phase 3
0.7011 Intermediate Similarity NPD7286 Phase 2
0.701 Intermediate Similarity NPD4420 Approved
0.7006 Intermediate Similarity NPD2799 Discontinued
0.7006 Intermediate Similarity NPD3748 Approved
0.7006 Intermediate Similarity NPD5761 Phase 2
0.7006 Intermediate Similarity NPD5760 Phase 2
0.7 Intermediate Similarity NPD8166 Discontinued
0.6985 Remote Similarity NPD7583 Approved
0.6977 Remote Similarity NPD4357 Discontinued
0.6977 Remote Similarity NPD7390 Discontinued
0.697 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6959 Remote Similarity NPD2309 Approved
0.6959 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6957 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6943 Remote Similarity NPD9268 Approved
0.6935 Remote Similarity NPD7999 Approved
0.6933 Remote Similarity NPD4908 Phase 1
0.6928 Remote Similarity NPD6355 Discontinued
0.6927 Remote Similarity NPD5019 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2346 Discontinued
0.6919 Remote Similarity NPD643 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7033 Discontinued
0.6901 Remote Similarity NPD4109 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   24878844
ChEMBL   CHEMBL513484
ZINC  

Physicochemical Properties

Molecular Weight:  566.20
ALogP:  -3.7202
MLogP:  3
XLogP:  -1.134
# Rotatable Bonds:  19
Polar Surface Area:  182.83
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  40

Download Data

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