Natural Product: NPC36531

Natural Product ID:  NPC36531
Common Name:   Isogomisin O
IUPAC Name:  
Synonyms:   Isogomisin O
Molecular Formula:   C23H28O7
Standard InCHIKey:  YVMJUSKDPJGDHW-HNYWDRBLSA-N
Standard InCHI:  InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m1/s1
Canonical SMILES:  COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)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
NPO29191 Schisandra neglecta Species Schisandraceae Eukaryota Stems Luoji Mountain Village, Xichang County, Sicuan Province, China 2011-SEP PMID[23738539]
NPO23565 Kadsura polysperma Species Schisandraceae Eukaryota stems Emei County of Sichuan Province, China 2009-AUG PMID[22329624]
NPO27599 Kadsura ananosma Species Schisandraceae Eukaryota Seeds PMID[21381710]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 56.9 % 21381710
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 56.7 % 21381710
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 38 % 22329624
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 33.3 % 22329624
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 48.8 % 22329624
NPT681 Cell Line PC-12 Rattus norvegicus Activity = 55.8 % 22329624
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 23738539
NPT306 Cell Line PC-3 Homo sapiens IC50 > 10000 nM 23738539
NPT2 Others Unspecified IC50 > 10000 nM 23738539
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 23738539
NPT2678 Cell Line NB-4 Homo sapiens IC50 > 10000 nM 23738539

  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 NPC36531 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 NPC103637
1.0 High Similarity NPC229172
1.0 High Similarity NPC230538
0.9926 High Similarity NPC324962
0.9853 High Similarity NPC239254
0.9853 High Similarity NPC172171
0.9781 High Similarity NPC475868
0.9781 High Similarity NPC110763
0.9781 High Similarity NPC189239
0.9781 High Similarity NPC166506
0.9781 High Similarity NPC197352
0.9708 High Similarity NPC73467
0.9708 High Similarity NPC121661
0.963 High Similarity NPC290714
0.963 High Similarity NPC201404
0.963 High Similarity NPC53722
0.9571 High Similarity NPC316676
0.9571 High Similarity NPC325720
0.9568 High Similarity NPC154971
0.9568 High Similarity NPC252286
0.9562 High Similarity NPC184641
0.9562 High Similarity NPC184684
0.9562 High Similarity NPC133934
0.9478 High Similarity NPC185680
0.9478 High Similarity NPC145722
0.9478 High Similarity NPC256776
0.9437 High Similarity NPC473989
0.9338 High Similarity NPC32189
0.927 High Similarity NPC86605
0.927 High Similarity NPC301765
0.927 High Similarity NPC3072
0.927 High Similarity NPC156948
0.927 High Similarity NPC474039
0.927 High Similarity NPC46277
0.9259 High Similarity NPC196937
0.9259 High Similarity NPC58585
0.9241 High Similarity NPC24562
0.9236 High Similarity NPC475756
0.9214 High Similarity NPC474808
0.9214 High Similarity NPC218510
0.9214 High Similarity NPC76415
0.9197 High Similarity NPC197166
0.9197 High Similarity NPC133025
0.9178 High Similarity NPC473425
0.9178 High Similarity NPC312763
0.9172 High Similarity NPC471154
0.9161 High Similarity NPC304821
0.9149 High Similarity NPC326144
0.9137 High Similarity NPC216434
0.9137 High Similarity NPC103448
0.9124 High Similarity NPC150534
0.9118 High Similarity NPC112237
0.911 High Similarity NPC474606
0.9103 High Similarity NPC224472
0.9085 High Similarity NPC327651
0.9085 High Similarity NPC318286
0.9065 High Similarity NPC30951
0.9065 High Similarity NPC471183
0.9065 High Similarity NPC6369
0.9065 High Similarity NPC9068
0.9054 High Similarity NPC473323
0.9051 High Similarity NPC276026
0.9051 High Similarity NPC555
0.9051 High Similarity NPC206737
0.9051 High Similarity NPC289258
0.9051 High Similarity NPC469659
0.9051 High Similarity NPC188378
0.9051 High Similarity NPC7515
0.9051 High Similarity NPC56764
0.9044 High Similarity NPC102256
0.9021 High Similarity NPC321958
0.9021 High Similarity NPC321696
0.9007 High Similarity NPC474295
0.9007 High Similarity NPC41782
0.9007 High Similarity NPC191231
0.9 High Similarity NPC177868
0.9 High Similarity NPC284464
0.9 High Similarity NPC46591
0.8993 High Similarity NPC185908
0.8993 High Similarity NPC283949
0.8993 High Similarity NPC196420
0.8986 High Similarity NPC238834
0.8986 High Similarity NPC55239
0.8986 High Similarity NPC236522
0.8986 High Similarity NPC214853
0.8986 High Similarity NPC476065
0.8986 High Similarity NPC240279
0.8986 High Similarity NPC180602
0.898 High Similarity NPC53669
0.898 High Similarity NPC16791
0.898 High Similarity NPC308739
0.898 High Similarity NPC217708
0.898 High Similarity NPC126405
0.898 High Similarity NPC297271
0.898 High Similarity NPC77237
0.8971 High Similarity NPC141493
0.8971 High Similarity NPC184928
0.8958 High Similarity NPC116019
0.8951 High Similarity NPC180953
0.8921 High Similarity NPC172818
0.8921 High Similarity NPC25695
0.8919 High Similarity NPC198461
0.8905 High Similarity NPC219671
0.8905 High Similarity NPC65183
0.8905 High Similarity NPC72046
0.8905 High Similarity NPC97316
0.8905 High Similarity NPC259742
0.8905 High Similarity NPC104077
0.8905 High Similarity NPC261812
0.8905 High Similarity NPC147616
0.8905 High Similarity NPC475856
0.8897 High Similarity NPC198129
0.8897 High Similarity NPC252281
0.8897 High Similarity NPC477375
0.8897 High Similarity NPC184814
0.8897 High Similarity NPC63574
0.8897 High Similarity NPC327352
0.8889 High Similarity NPC474054
0.8889 High Similarity NPC283114
0.8889 High Similarity NPC33832
0.8889 High Similarity NPC207702
0.8889 High Similarity NPC149008
0.8881 High Similarity NPC87883
0.8881 High Similarity NPC473046
0.8881 High Similarity NPC118385
0.8881 High Similarity NPC472713
0.8881 High Similarity NPC473960
0.8881 High Similarity NPC472712
0.8881 High Similarity NPC187774
0.8873 High Similarity NPC287124
0.8867 High Similarity NPC475592
0.8865 High Similarity NPC226547
0.8865 High Similarity NPC56091
0.8857 High Similarity NPC477938
0.8841 High Similarity NPC471390
0.8841 High Similarity NPC266848
0.8841 High Similarity NPC136750
0.8841 High Similarity NPC471391
0.8836 High Similarity NPC85141
0.8836 High Similarity NPC477376
0.8836 High Similarity NPC322426
0.8836 High Similarity NPC477374
0.8819 High Similarity NPC307466
0.8815 High Similarity NPC242032
0.8811 High Similarity NPC298317
0.8811 High Similarity NPC185071
0.8811 High Similarity NPC469630
0.8811 High Similarity NPC12728
0.8811 High Similarity NPC255566
0.8811 High Similarity NPC265154
0.8808 High Similarity NPC230531
0.8808 High Similarity NPC215400
0.88 High Similarity NPC29727
0.8794 High Similarity NPC292487
0.8777 High Similarity NPC326095
0.8777 High Similarity NPC244983
0.8777 High Similarity NPC287745
0.8777 High Similarity NPC31530
0.8776 High Similarity NPC182368
0.8776 High Similarity NPC218041
0.8776 High Similarity NPC472710
0.8776 High Similarity NPC469707
0.8776 High Similarity NPC24425
0.8776 High Similarity NPC214326
0.8776 High Similarity NPC225815
0.8776 High Similarity NPC472709
0.8776 High Similarity NPC185955
0.8776 High Similarity NPC145979
0.8776 High Similarity NPC9933
0.8776 High Similarity NPC469706
0.8776 High Similarity NPC260781
0.8776 High Similarity NPC316989
0.8768 High Similarity NPC175067
0.8768 High Similarity NPC106739
0.8768 High Similarity NPC7744
0.8768 High Similarity NPC471505
0.8768 High Similarity NPC204215
0.8767 High Similarity NPC477879
0.8767 High Similarity NPC270751
0.8767 High Similarity NPC71726
0.8759 High Similarity NPC99515
0.8759 High Similarity NPC190714
0.8759 High Similarity NPC212890
0.875 High Similarity NPC166884
0.875 High Similarity NPC477701
0.875 High Similarity NPC63061
0.875 High Similarity NPC141569
0.8741 High Similarity NPC472714
0.8741 High Similarity NPC470917
0.8741 High Similarity NPC5262
0.8732 High Similarity NPC109240
0.8725 High Similarity NPC245948
0.8723 High Similarity NPC865
0.8716 High Similarity NPC303519
0.8714 High Similarity NPC256262
0.8714 High Similarity NPC101624
0.8714 High Similarity NPC184938
0.8714 High Similarity NPC18576
0.8714 High Similarity NPC189474
0.8714 High Similarity NPC49235

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC36531 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
0.8725 High Similarity NPD37 Approved
0.8553 High Similarity NPD4965 Approved
0.8553 High Similarity NPD4966 Approved
0.8553 High Similarity NPD4967 Phase 2
0.8551 High Similarity NPD3027 Phase 3
0.837 Intermediate Similarity NPD3705 Approved
0.8323 Intermediate Similarity NPD6234 Discontinued
0.8112 Intermediate Similarity NPD1613 Approved
0.8112 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD7199 Phase 2
0.8075 Intermediate Similarity NPD7228 Approved
0.8041 Intermediate Similarity NPD6674 Discontinued
0.7888 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7887 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7883 Intermediate Similarity NPD1357 Approved
0.7832 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD7240 Approved
0.7762 Intermediate Similarity NPD3018 Phase 2
0.7708 Intermediate Similarity NPD4908 Phase 1
0.7704 Intermediate Similarity NPD5283 Phase 1
0.7692 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD3818 Discontinued
0.7628 Intermediate Similarity NPD1653 Approved
0.7619 Intermediate Similarity NPD3620 Phase 2
0.7619 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD2982 Phase 2
0.7606 Intermediate Similarity NPD2983 Phase 2
0.7603 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD1091 Approved
0.7589 Intermediate Similarity NPD1610 Phase 2
0.7535 Intermediate Similarity NPD2981 Phase 2
0.7534 Intermediate Similarity NPD4625 Phase 3
0.7517 Intermediate Similarity NPD2861 Phase 2
0.7485 Intermediate Similarity NPD5844 Phase 1
0.7484 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD4005 Discontinued
0.7452 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD7074 Phase 3
0.7394 Intermediate Similarity NPD6232 Discontinued
0.7383 Intermediate Similarity NPD4060 Phase 1
0.7381 Intermediate Similarity NPD7054 Approved
0.7365 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD7473 Discontinued
0.7361 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD4749 Approved
0.7338 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD7472 Approved
0.7329 Intermediate Similarity NPD1934 Approved
0.7326 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD7266 Discontinued
0.7305 Intermediate Similarity NPD1548 Phase 1
0.729 Intermediate Similarity NPD3892 Phase 2
0.7284 Intermediate Similarity NPD2978 Approved
0.7284 Intermediate Similarity NPD2977 Approved
0.7278 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD2238 Phase 2
0.7251 Intermediate Similarity NPD6559 Discontinued
0.7244 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD5177 Phase 3
0.7222 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD7808 Phase 3
0.7208 Intermediate Similarity NPD5762 Approved
0.7208 Intermediate Similarity NPD3540 Phase 1
0.7208 Intermediate Similarity NPD5763 Approved
0.7203 Intermediate Similarity NPD5125 Phase 3
0.7203 Intermediate Similarity NPD5126 Approved
0.7197 Intermediate Similarity NPD5058 Phase 3
0.7195 Intermediate Similarity NPD3882 Suspended
0.7195 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6797 Phase 2
0.719 Intermediate Similarity NPD4108 Discontinued
0.7186 Intermediate Similarity NPD3787 Discontinued
0.7178 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD228 Approved
0.7169 Intermediate Similarity NPD5494 Approved
0.7152 Intermediate Similarity NPD4055 Discovery
0.7152 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD7251 Discontinued
0.7143 Intermediate Similarity NPD3539 Phase 1
0.7143 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD2560 Approved
0.7134 Intermediate Similarity NPD2563 Approved
0.7133 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD4236 Phase 3
0.7115 Intermediate Similarity NPD4237 Approved
0.711 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD3657 Discovery
0.7102 Intermediate Similarity NPD6842 Approved
0.7102 Intermediate Similarity NPD6841 Approved
0.7102 Intermediate Similarity NPD6843 Phase 3
0.7101 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD6166 Phase 2
0.7101 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1375 Discontinued
0.7092 Intermediate Similarity NPD709 Approved
0.7089 Intermediate Similarity NPD7124 Phase 2
0.7086 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7229 Phase 3
0.7073 Intermediate Similarity NPD2801 Approved
0.7073 Intermediate Similarity NPD1465 Phase 2
0.7065 Intermediate Similarity NPD7680 Approved
0.7051 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD4357 Discontinued
0.703 Intermediate Similarity NPD3817 Phase 2
0.7029 Intermediate Similarity NPD4750 Phase 3
0.7029 Intermediate Similarity NPD3022 Approved
0.7029 Intermediate Similarity NPD3021 Approved
0.7025 Intermediate Similarity NPD2677 Approved
0.702 Intermediate Similarity NPD5110 Phase 2
0.702 Intermediate Similarity NPD5109 Approved
0.702 Intermediate Similarity NPD5111 Phase 2
0.7018 Intermediate Similarity NPD3751 Discontinued
0.7013 Intermediate Similarity NPD6111 Discontinued
0.7007 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD3060 Approved
0.7 Intermediate Similarity NPD2533 Approved
0.7 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2534 Approved
0.7 Intermediate Similarity NPD2532 Approved
0.6994 Remote Similarity NPD4675 Approved
0.6994 Remote Similarity NPD7028 Phase 2
0.6994 Remote Similarity NPD4678 Approved
0.6993 Remote Similarity NPD5124 Phase 1
0.6993 Remote Similarity NPD5735 Approved
0.6993 Remote Similarity NPD6355 Discontinued
0.6993 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6987 Remote Similarity NPD2029 Clinical (unspecified phase)
0.697 Remote Similarity NPD8455 Phase 2
0.6966 Remote Similarity NPD4626 Approved
0.6962 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6962 Remote Similarity NPD4110 Phase 3
0.6959 Remote Similarity NPD6696 Suspended
0.6951 Remote Similarity NPD5089 Approved
0.6951 Remote Similarity NPD5090 Approved
0.6948 Remote Similarity NPD4097 Suspended
0.6941 Remote Similarity NPD2970 Approved
0.6941 Remote Similarity NPD2969 Approved
0.6928 Remote Similarity NPD4140 Approved
0.6923 Remote Similarity NPD6100 Approved
0.6923 Remote Similarity NPD6099 Approved
0.6918 Remote Similarity NPD2219 Phase 1
0.6918 Remote Similarity NPD5241 Discontinued
0.6914 Remote Similarity NPD7549 Discontinued
0.6913 Remote Similarity NPD3094 Phase 2
0.6909 Remote Similarity NPD3383 Approved
0.6909 Remote Similarity NPD3384 Approved
0.6909 Remote Similarity NPD3382 Approved
0.6899 Remote Similarity NPD1652 Phase 2
0.689 Remote Similarity NPD4380 Phase 2
0.6882 Remote Similarity NPD6071 Discontinued
0.6882 Remote Similarity NPD3051 Approved
0.6879 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5536 Phase 2
0.6871 Remote Similarity NPD422 Phase 1
0.6867 Remote Similarity NPD7819 Suspended
0.6867 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6859 Remote Similarity NPD5588 Approved
0.6857 Remote Similarity NPD7685 Pre-registration
0.6855 Remote Similarity NPD3750 Approved
0.6855 Remote Similarity NPD6331 Phase 2
0.6853 Remote Similarity NPD7157 Approved
0.6852 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6846 Remote Similarity NPD1283 Approved
0.6846 Remote Similarity NPD8651 Approved
0.6835 Remote Similarity NPD2684 Approved
0.6832 Remote Similarity NPD1511 Approved
0.6824 Remote Similarity NPD8127 Discontinued
0.6824 Remote Similarity NPD2230 Approved
0.6824 Remote Similarity NPD2233 Approved
0.6824 Remote Similarity NPD6959 Discontinued
0.6824 Remote Similarity NPD2232 Approved
0.6815 Remote Similarity NPD2438 Suspended
0.6802 Remote Similarity NPD2489 Approved
0.6802 Remote Similarity NPD27 Approved
0.68 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6795 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6795 Remote Similarity NPD4536 Approved
0.6795 Remote Similarity NPD4538 Approved
0.6781 Remote Similarity NPD5691 Approved
0.6779 Remote Similarity NPD5327 Phase 3
0.6778 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6002 Phase 3
0.6772 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6004 Phase 3
0.6772 Remote Similarity NPD6005 Phase 3
0.6772 Remote Similarity NPD6006 Clinical (unspecified phase)
0.677 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6765 Remote Similarity NPD846 Approved
0.6765 Remote Similarity NPD940 Approved
0.6763 Remote Similarity NPD290 Approved
0.6761 Remote Similarity NPD7843 Approved
0.676 Remote Similarity NPD4663 Approved
0.6757 Remote Similarity NPD3092 Approved
0.6755 Remote Similarity NPD4624 Approved
0.6752 Remote Similarity NPD1510 Phase 2
0.6752 Remote Similarity NPD7033 Discontinued
0.6752 Remote Similarity NPD6029 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   15138533
ChEMBL   CHEMBL506792
ZINC  

Physicochemical Properties

Molecular Weight:  416.18
ALogP:  -0.4326
MLogP:  3.22
XLogP:  2.609
# Rotatable Bonds:  11
Polar Surface Area:  75.61
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  30

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