Natural Product: NPC470624

Natural Product ID:  NPC470624
Common Name:   Rel-Magnosalicin
IUPAC Name:   (2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane
Synonyms:   Rel-Magnosalicin
Molecular Formula:   C24H32O7
Standard InCHIKey:  XCWBENSTFQIQNV-LHEXPUQLSA-N
Standard InCHI:  InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1
Canonical SMILES:  COc1cc(OC)c(cc1[C@H]1O[C@@H]([C@H]([C@H]1C)c1cc(OC)c(cc1OC)OC)C)OC
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
NPO5681 Acorus gramineus Species Acoraceae Eukaryota Rhizomes PMID[22951040]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota PMID[26305406]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 = 11290 nM 21106458
NPT34 Cell Line BV-2 Mus musculus Activity = 100.6 % 21712146
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 26370 nM 10654414
NPT148 Cell Line HCT-15 Homo sapiens IC50 > 30000 nM 21051535
NPT81 Cell Line A549 Homo sapiens IC50 > 30000 nM 17480098
NPT34 Cell Line BV-2 Mus musculus IC50 = 59880 nM 7119809
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 50000 nM 21435874

  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 NPC470624 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 NPC237169
0.9675 High Similarity NPC88297
0.9675 High Similarity NPC9891
0.9675 High Similarity NPC186845
0.9531 High Similarity NPC474478
0.9516 High Similarity NPC112571
0.9516 High Similarity NPC50683
0.9516 High Similarity NPC285725
0.944 High Similarity NPC473092
0.944 High Similarity NPC202904
0.944 High Similarity NPC189248
0.944 High Similarity NPC473093
0.944 High Similarity NPC8050
0.9375 High Similarity NPC475856
0.9365 High Similarity NPC82862
0.9365 High Similarity NPC328682
0.9365 High Similarity NPC54321
0.9365 High Similarity NPC281864
0.9365 High Similarity NPC222127
0.9297 High Similarity NPC141493
0.9297 High Similarity NPC184928
0.9173 High Similarity NPC160283
0.9173 High Similarity NPC254759
0.9173 High Similarity NPC27495
0.9113 High Similarity NPC65933
0.9113 High Similarity NPC477886
0.9113 High Similarity NPC312713
0.9113 High Similarity NPC126935
0.9113 High Similarity NPC172676
0.9113 High Similarity NPC57268
0.9113 High Similarity NPC216929
0.9104 High Similarity NPC311530
0.9104 High Similarity NPC247291
0.9098 High Similarity NPC292882
0.9091 High Similarity NPC78047
0.9077 High Similarity NPC72046
0.9077 High Similarity NPC261812
0.9077 High Similarity NPC204215
0.9077 High Similarity NPC65183
0.9077 High Similarity NPC175067
0.907 High Similarity NPC192687
0.907 High Similarity NPC224157
0.9062 High Similarity NPC149008
0.9062 High Similarity NPC283114
0.9062 High Similarity NPC207702
0.9062 High Similarity NPC31707
0.9048 High Similarity NPC34902
0.9048 High Similarity NPC121783
0.9048 High Similarity NPC18449
0.9044 High Similarity NPC63879
0.9037 High Similarity NPC472562
0.9037 High Similarity NPC80326
0.9037 High Similarity NPC107161
0.9023 High Similarity NPC477938
0.9008 High Similarity NPC136750
0.9008 High Similarity NPC158331
0.9008 High Similarity NPC266848
0.9008 High Similarity NPC1474
0.8992 High Similarity NPC190144
0.8984 High Similarity NPC98745
0.8984 High Similarity NPC242032
0.8971 High Similarity NPC47633
0.8971 High Similarity NPC102044
0.8971 High Similarity NPC85264
0.8971 High Similarity NPC477616
0.8963 High Similarity NPC58137
0.8963 High Similarity NPC300798
0.8955 High Similarity NPC471388
0.8947 High Similarity NPC197166
0.8947 High Similarity NPC173660
0.8939 High Similarity NPC31530
0.8939 High Similarity NPC244983
0.8939 High Similarity NPC326095
0.8939 High Similarity NPC287745
0.8931 High Similarity NPC6451
0.8931 High Similarity NPC7744
0.8906 High Similarity NPC206882
0.8905 High Similarity NPC45257
0.8905 High Similarity NPC12641
0.8905 High Similarity NPC93323
0.8905 High Similarity NPC280092
0.8897 High Similarity NPC174522
0.8889 High Similarity NPC309124
0.8889 High Similarity NPC216434
0.8889 High Similarity NPC184797
0.8889 High Similarity NPC103448
0.8889 High Similarity NPC261661
0.8881 High Similarity NPC865
0.8872 High Similarity NPC236522
0.8872 High Similarity NPC195022
0.8872 High Similarity NPC99572
0.8872 High Similarity NPC134968
0.8872 High Similarity NPC24490
0.8872 High Similarity NPC49235
0.8872 High Similarity NPC25333
0.8872 High Similarity NPC165155
0.8872 High Similarity NPC34103
0.8872 High Similarity NPC141765
0.8872 High Similarity NPC148893
0.8872 High Similarity NPC126409
0.8872 High Similarity NPC189474
0.8871 High Similarity NPC254625
0.8871 High Similarity NPC475961
0.8871 High Similarity NPC308217
0.8855 High Similarity NPC12275
0.8855 High Similarity NPC192255
0.8855 High Similarity NPC232275
0.8855 High Similarity NPC474356
0.8855 High Similarity NPC45715
0.8841 High Similarity NPC205316
0.8832 High Similarity NPC474808
0.8824 High Similarity NPC87725
0.8824 High Similarity NPC471389
0.8824 High Similarity NPC263261
0.8824 High Similarity NPC312199
0.8815 High Similarity NPC127218
0.8815 High Similarity NPC30951
0.8815 High Similarity NPC236306
0.8815 High Similarity NPC25966
0.8815 High Similarity NPC319647
0.8815 High Similarity NPC473739
0.8815 High Similarity NPC471183
0.8815 High Similarity NPC6369
0.8815 High Similarity NPC9068
0.8815 High Similarity NPC245207
0.8815 High Similarity NPC232164
0.8806 High Similarity NPC121651
0.8806 High Similarity NPC472336
0.8806 High Similarity NPC143895
0.8806 High Similarity NPC472334
0.8797 High Similarity NPC185680
0.8797 High Similarity NPC256776
0.8797 High Similarity NPC16485
0.8797 High Similarity NPC145722
0.879 High Similarity NPC474612
0.8788 High Similarity NPC102256
0.8788 High Similarity NPC230219
0.8779 High Similarity NPC311680
0.8779 High Similarity NPC476399
0.8779 High Similarity NPC299221
0.8779 High Similarity NPC234488
0.8779 High Similarity NPC51840
0.8769 High Similarity NPC470084
0.8768 High Similarity NPC326144
0.8759 High Similarity NPC474295
0.875 High Similarity NPC259519
0.875 High Similarity NPC284464
0.875 High Similarity NPC256015
0.875 High Similarity NPC294156
0.8741 High Similarity NPC474282
0.8741 High Similarity NPC103976
0.8741 High Similarity NPC107551
0.8741 High Similarity NPC102904
0.8741 High Similarity NPC176051
0.8741 High Similarity NPC276490
0.8741 High Similarity NPC196420
0.8741 High Similarity NPC326797
0.8731 High Similarity NPC472337
0.873 High Similarity NPC472596
0.8722 High Similarity NPC263064
0.8722 High Similarity NPC196937
0.8722 High Similarity NPC26394
0.872 High Similarity NPC15805
0.8714 High Similarity NPC21776
0.8714 High Similarity NPC16269
0.8714 High Similarity NPC101376
0.8712 High Similarity NPC474017
0.871 High Similarity NPC304208
0.871 High Similarity NPC52464
0.8705 High Similarity NPC318286
0.8705 High Similarity NPC181615
0.8705 High Similarity NPC307466
0.8705 High Similarity NPC327651
0.8702 High Similarity NPC10225
0.8702 High Similarity NPC469963
0.8702 High Similarity NPC58164
0.8702 High Similarity NPC469951
0.8696 High Similarity NPC258083
0.8696 High Similarity NPC218510
0.8696 High Similarity NPC76415
0.8692 High Similarity NPC471986
0.8682 High Similarity NPC105925
0.8676 High Similarity NPC113550
0.8667 High Similarity NPC248727
0.8667 High Similarity NPC133025
0.8667 High Similarity NPC270456
0.8667 High Similarity NPC265433
0.8667 High Similarity NPC32189
0.8667 High Similarity NPC162659
0.8667 High Similarity NPC11453
0.8657 High Similarity NPC145769
0.8652 High Similarity NPC71726
0.8643 High Similarity NPC321696
0.8643 High Similarity NPC321958
0.8643 High Similarity NPC324492
0.8643 High Similarity NPC260397
0.8643 High Similarity NPC317053
0.8636 High Similarity NPC469614
0.8636 High Similarity NPC307042
0.8636 High Similarity NPC242807

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470624 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
0.8561 High Similarity NPD3027 Phase 3
0.8387 Intermediate Similarity NPD5283 Phase 1
0.8271 Intermediate Similarity NPD3018 Phase 2
0.8235 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8235 Intermediate Similarity NPD1613 Approved
0.8231 Intermediate Similarity NPD3705 Approved
0.8168 Intermediate Similarity NPD2981 Phase 2
0.8134 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.8106 Intermediate Similarity NPD2983 Phase 2
0.8106 Intermediate Similarity NPD2982 Phase 2
0.8074 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8026 Intermediate Similarity NPD5494 Approved
0.8 Intermediate Similarity NPD2861 Phase 2
0.7941 Intermediate Similarity NPD4908 Phase 1
0.7917 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7905 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7867 Intermediate Similarity NPD37 Approved
0.7829 Intermediate Similarity NPD4967 Phase 2
0.7829 Intermediate Similarity NPD4966 Approved
0.7829 Intermediate Similarity NPD4965 Approved
0.7826 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.782 Intermediate Similarity NPD1610 Phase 2
0.774 Intermediate Similarity NPD7124 Phase 2
0.7727 Intermediate Similarity NPD6234 Discontinued
0.7703 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD3539 Phase 1
0.7676 Intermediate Similarity NPD6111 Discontinued
0.7664 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD3540 Phase 1
0.7574 Intermediate Similarity NPD4749 Approved
0.7571 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD6674 Discontinued
0.7519 Intermediate Similarity NPD1548 Phase 1
0.7516 Intermediate Similarity NPD7199 Phase 2
0.7516 Intermediate Similarity NPD1934 Approved
0.75 Intermediate Similarity NPD7228 Approved
0.7483 Intermediate Similarity NPD7466 Approved
0.7468 Intermediate Similarity NPD2801 Approved
0.7447 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD5536 Phase 2
0.7421 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7413 Intermediate Similarity NPD3657 Discovery
0.7379 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD4625 Phase 3
0.7372 Intermediate Similarity NPD3882 Suspended
0.7368 Intermediate Similarity NPD1653 Approved
0.7355 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD5844 Phase 1
0.7343 Intermediate Similarity NPD3620 Phase 2
0.7343 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD5109 Approved
0.7324 Intermediate Similarity NPD5110 Phase 2
0.7324 Intermediate Similarity NPD5111 Phase 2
0.732 Intermediate Similarity NPD4005 Discontinued
0.7319 Intermediate Similarity NPD5327 Phase 3
0.7317 Intermediate Similarity NPD7240 Approved
0.7308 Intermediate Similarity NPD3817 Phase 2
0.7305 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD4237 Approved
0.7297 Intermediate Similarity NPD4236 Phase 3
0.7296 Intermediate Similarity NPD1247 Approved
0.7293 Intermediate Similarity NPD6671 Approved
0.7293 Intermediate Similarity NPD7157 Approved
0.7292 Intermediate Similarity NPD6355 Discontinued
0.7266 Intermediate Similarity NPD8651 Approved
0.7266 Intermediate Similarity NPD6696 Suspended
0.7261 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7252 Intermediate Similarity NPD228 Approved
0.7248 Intermediate Similarity NPD3892 Phase 2
0.7222 Intermediate Similarity NPD4060 Phase 1
0.7211 Intermediate Similarity NPD2796 Approved
0.7208 Intermediate Similarity NPD7261 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD1357 Approved
0.7205 Intermediate Similarity NPD3926 Phase 2
0.7197 Intermediate Similarity NPD7843 Approved
0.7194 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD6895 Approved
0.7192 Intermediate Similarity NPD6896 Approved
0.7181 Intermediate Similarity NPD5177 Phase 3
0.7179 Intermediate Similarity NPD3382 Approved
0.7179 Intermediate Similarity NPD3384 Approved
0.7179 Intermediate Similarity NPD3383 Approved
0.7178 Intermediate Similarity NPD3818 Discontinued
0.7169 Intermediate Similarity NPD7549 Discontinued
0.7162 Intermediate Similarity NPD1375 Discontinued
0.7162 Intermediate Similarity NPD5763 Approved
0.7162 Intermediate Similarity NPD5762 Approved
0.7161 Intermediate Similarity NPD4678 Approved
0.7161 Intermediate Similarity NPD4675 Approved
0.716 Intermediate Similarity NPD6166 Phase 2
0.716 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD2684 Approved
0.7143 Intermediate Similarity NPD2922 Phase 1
0.7133 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD4110 Phase 3
0.7133 Intermediate Similarity NPD6331 Phase 2
0.7117 Intermediate Similarity NPD7473 Discontinued
0.7107 Intermediate Similarity NPD4055 Discovery
0.7105 Intermediate Similarity NPD4357 Discontinued
0.7105 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD2238 Phase 2
0.7099 Intermediate Similarity NPD4750 Phase 3
0.7099 Intermediate Similarity NPD3021 Approved
0.7099 Intermediate Similarity NPD3022 Approved
0.7095 Intermediate Similarity NPD6100 Approved
0.7095 Intermediate Similarity NPD6099 Approved
0.7091 Intermediate Similarity NPD7074 Phase 3
0.7089 Intermediate Similarity NPD5353 Approved
0.708 Intermediate Similarity NPD5691 Approved
0.7071 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD919 Approved
0.7055 Intermediate Similarity NPD5735 Approved
0.705 Intermediate Similarity NPD1091 Approved
0.705 Intermediate Similarity NPD1611 Approved
0.7037 Intermediate Similarity NPD6232 Discontinued
0.7037 Intermediate Similarity NPD7229 Phase 3
0.7032 Intermediate Similarity NPD4210 Discontinued
0.703 Intermediate Similarity NPD8156 Discontinued
0.703 Intermediate Similarity NPD7054 Approved
0.7027 Intermediate Similarity NPD5588 Approved
0.7006 Intermediate Similarity NPD5089 Approved
0.7006 Intermediate Similarity NPD5090 Approved
0.6994 Remote Similarity NPD5242 Approved
0.6993 Remote Similarity NPD5297 Approved
0.6993 Remote Similarity NPD1511 Approved
0.6988 Remote Similarity NPD7472 Approved
0.6981 Remote Similarity NPD2563 Approved
0.6981 Remote Similarity NPD2560 Approved
0.698 Remote Similarity NPD2438 Suspended
0.698 Remote Similarity NPD2161 Phase 2
0.6978 Remote Similarity NPD3496 Discontinued
0.6974 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6974 Remote Similarity NPD2677 Approved
0.6974 Remote Similarity NPD2219 Phase 1
0.697 Remote Similarity NPD5451 Approved
0.697 Remote Similarity NPD8252 Approved
0.697 Remote Similarity NPD8251 Approved
0.697 Remote Similarity NPD8099 Discontinued
0.6968 Remote Similarity NPD5976 Discontinued
0.6966 Remote Similarity NPD5718 Phase 2
0.6959 Remote Similarity NPD4536 Approved
0.6959 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6959 Remote Similarity NPD4538 Approved
0.6957 Remote Similarity NPD5585 Approved
0.6954 Remote Similarity NPD1652 Phase 2
0.6954 Remote Similarity NPD3060 Approved
0.6948 Remote Similarity NPD7447 Phase 1
0.6947 Remote Similarity NPD290 Approved
0.6943 Remote Similarity NPD4380 Phase 2
0.6941 Remote Similarity NPD8055 Clinical (unspecified phase)
0.694 Remote Similarity NPD5535 Approved
0.6939 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5124 Phase 1
0.6937 Remote Similarity NPD6788 Approved
0.6933 Remote Similarity NPD7266 Discontinued
0.6933 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6929 Remote Similarity NPD422 Phase 1
0.6928 Remote Similarity NPD5058 Phase 3
0.6918 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6918 Remote Similarity NPD7819 Suspended
0.6918 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4585 Approved
0.6918 Remote Similarity NPD6233 Phase 2
0.6913 Remote Similarity NPD3748 Approved
0.6912 Remote Similarity NPD6387 Discontinued
0.6908 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6906 Remote Similarity NPD17 Approved
0.6903 Remote Similarity NPD1512 Approved
0.6903 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6903 Remote Similarity NPD7526 Approved
0.6903 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6903 Remote Similarity NPD52 Approved
0.6899 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7095 Approved
0.6887 Remote Similarity NPD970 Clinical (unspecified phase)
0.6887 Remote Similarity NPD1372 Clinical (unspecified phase)
0.6884 Remote Similarity NPD1182 Approved
0.6883 Remote Similarity NPD7213 Phase 3
0.6883 Remote Similarity NPD6799 Approved
0.6883 Remote Similarity NPD7212 Phase 2
0.6882 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6879 Remote Similarity NPD1840 Phase 2
0.6875 Remote Similarity NPD2237 Approved
0.6875 Remote Similarity NPD5402 Approved
0.6875 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6871 Remote Similarity NPD8127 Discontinued
0.6871 Remote Similarity NPD2979 Phase 3
0.6871 Remote Similarity NPD1558 Phase 1
0.687 Remote Similarity NPD968 Approved
0.6867 Remote Similarity NPD2935 Discontinued
0.6864 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6864 Remote Similarity NPD7808 Phase 3

Structure

External Identifiers

PubChem CID   70682799
ChEMBL   CHEMBL2088629
ZINC  

Physicochemical Properties

Molecular Weight:  432.21
ALogP:  -0.4153
MLogP:  3.33
XLogP:  3.08
# Rotatable Bonds:  16
Polar Surface Area:  64.61
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  31

Download Data

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Structure MOL file  
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Biological Activities  
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