Natural Product: NPC321696

Natural Product ID:  NPC321696
Common Name:   Ananolignan J
IUPAC Name:  
Synonyms:   Ananolignan J
Molecular Formula:   C30H38O10
Standard InCHIKey:  CTOBKBWNSSDQMA-BTZGXSAMSA-N
Standard InCHI:  InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1
Canonical SMILES:  CCC(C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)C)c2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)C
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
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 = 52.2 % 21381710
NPT519 Cell Line SH-SY5Y Homo sapiens Activity = 55.1 % 21381710

  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 NPC321696 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 NPC321958
0.9928 High Similarity NPC327651
0.9928 High Similarity NPC318286
0.9855 High Similarity NPC326144
0.9783 High Similarity NPC76415
0.9783 High Similarity NPC218510
0.9718 High Similarity NPC316989
0.9716 High Similarity NPC252281
0.9716 High Similarity NPC327352
0.9716 High Similarity NPC477375
0.9716 High Similarity NPC198129
0.9648 High Similarity NPC477376
0.9648 High Similarity NPC322426
0.9648 High Similarity NPC477374
0.9517 High Similarity NPC474606
0.9514 High Similarity NPC303519
0.951 High Similarity NPC85141
0.9452 High Similarity NPC473425
0.9448 High Similarity NPC471154
0.9441 High Similarity NPC316676
0.9441 High Similarity NPC325720
0.942 High Similarity NPC865
0.9388 High Similarity NPC238834
0.9384 High Similarity NPC16791
0.9384 High Similarity NPC77237
0.9384 High Similarity NPC297271
0.9384 High Similarity NPC217708
0.9384 High Similarity NPC308739
0.9384 High Similarity NPC477377
0.9384 High Similarity NPC126405
0.9384 High Similarity NPC53669
0.9384 High Similarity NPC24562
0.9379 High Similarity NPC224472
0.9379 High Similarity NPC475756
0.9324 High Similarity NPC477380
0.9324 High Similarity NPC29727
0.932 High Similarity NPC348849
0.932 High Similarity NPC178195
0.9315 High Similarity NPC475229
0.9315 High Similarity NPC477378
0.931 High Similarity NPC473989
0.9262 High Similarity NPC477885
0.9257 High Similarity NPC476065
0.9252 High Similarity NPC474514
0.9209 High Similarity NPC143895
0.9203 High Similarity NPC145722
0.9203 High Similarity NPC256776
0.9203 High Similarity NPC185680
0.9195 High Similarity NPC473323
0.9189 High Similarity NPC312763
0.9189 High Similarity NPC198461
0.9139 High Similarity NPC63061
0.9133 High Similarity NPC475592
0.9091 High Similarity NPC324962
0.9079 High Similarity NPC319749
0.9073 High Similarity NPC325122
0.9071 High Similarity NPC11453
0.9071 High Similarity NPC32189
0.9041 High Similarity NPC477879
0.9028 High Similarity NPC143092
0.9028 High Similarity NPC18211
0.9028 High Similarity NPC474036
0.9021 High Similarity NPC36531
0.9021 High Similarity NPC230538
0.9021 High Similarity NPC229172
0.9021 High Similarity NPC103637
0.9014 High Similarity NPC216434
0.9014 High Similarity NPC103448
0.8986 High Similarity NPC141493
0.8986 High Similarity NPC210642
0.8986 High Similarity NPC13985
0.8986 High Similarity NPC184928
0.8973 High Similarity NPC295297
0.8966 High Similarity NPC475868
0.8954 High Similarity NPC258322
0.8954 High Similarity NPC191352
0.8947 High Similarity NPC215400
0.8947 High Similarity NPC230531
0.8944 High Similarity NPC290714
0.8944 High Similarity NPC201404
0.8944 High Similarity NPC53722
0.8933 High Similarity NPC273578
0.8919 High Similarity NPC149505
0.8912 High Similarity NPC304821
0.8904 High Similarity NPC474054
0.8903 High Similarity NPC477884
0.8897 High Similarity NPC87883
0.8897 High Similarity NPC121661
0.8897 High Similarity NPC172171
0.8897 High Similarity NPC239254
0.8897 High Similarity NPC73467
0.8896 High Similarity NPC280778
0.8889 High Similarity NPC40237
0.8889 High Similarity NPC287124
0.8889 High Similarity NPC151423
0.8889 High Similarity NPC474295
0.8851 High Similarity NPC474347
0.8851 High Similarity NPC474393
0.8846 High Similarity NPC83049
0.8846 High Similarity NPC320471
0.8846 High Similarity NPC118162
0.8836 High Similarity NPC110763
0.8836 High Similarity NPC189239
0.8836 High Similarity NPC197352
0.8836 High Similarity NPC166506
0.8792 High Similarity NPC24425
0.8792 High Similarity NPC477381
0.8792 High Similarity NPC470916
0.8786 High Similarity NPC65183
0.8786 High Similarity NPC72046
0.8786 High Similarity NPC261812
0.8786 High Similarity NPC475856
0.8776 High Similarity NPC252286
0.8776 High Similarity NPC87295
0.8776 High Similarity NPC154971
0.8768 High Similarity NPC149008
0.8768 High Similarity NPC207702
0.8768 High Similarity NPC283114
0.8767 High Similarity NPC141569
0.8767 High Similarity NPC92693
0.8767 High Similarity NPC477701
0.8767 High Similarity NPC166884
0.8767 High Similarity NPC218841
0.8767 High Similarity NPC475000
0.8759 High Similarity NPC133934
0.8759 High Similarity NPC176586
0.8759 High Similarity NPC184684
0.8759 High Similarity NPC210354
0.8759 High Similarity NPC184641
0.8758 High Similarity NPC19947
0.8758 High Similarity NPC207584
0.875 High Similarity NPC117154
0.8742 High Similarity NPC245948
0.8741 High Similarity NPC196420
0.8733 High Similarity NPC477379
0.8732 High Similarity NPC25333
0.8732 High Similarity NPC72796
0.8732 High Similarity NPC44245
0.8732 High Similarity NPC49235
0.8732 High Similarity NPC148893
0.8723 High Similarity NPC136750
0.8723 High Similarity NPC266848
0.8723 High Similarity NPC1474
0.8716 High Similarity NPC80230
0.8716 High Similarity NPC304687
0.8716 High Similarity NPC101755
0.8716 High Similarity NPC104024
0.8716 High Similarity NPC65574
0.8716 High Similarity NPC183083
0.8716 High Similarity NPC137352
0.8707 High Similarity NPC477702
0.8699 High Similarity NPC474288
0.8693 High Similarity NPC237946
0.8693 High Similarity NPC32373
0.869 High Similarity NPC312199
0.8679 High Similarity NPC477883
0.8675 High Similarity NPC220577
0.8675 High Similarity NPC302610
0.8671 High Similarity NPC311912
0.8671 High Similarity NPC79322
0.8671 High Similarity NPC121651
0.8662 High Similarity NPC31530
0.8658 High Similarity NPC40654
0.8658 High Similarity NPC262804
0.8654 High Similarity NPC61141
0.8652 High Similarity NPC7744
0.8649 High Similarity NPC193779
0.8649 High Similarity NPC212890
0.8645 High Similarity NPC96593
0.8643 High Similarity NPC470624
0.8643 High Similarity NPC237169
0.8639 High Similarity NPC177644
0.8639 High Similarity NPC191158
0.8623 High Similarity NPC186845
0.8623 High Similarity NPC88297
0.8623 High Similarity NPC9891
0.8618 High Similarity NPC149735
0.8616 High Similarity NPC88557
0.8611 High Similarity NPC261714
0.8601 High Similarity NPC211386
0.8601 High Similarity NPC474139
0.8601 High Similarity NPC236522
0.8601 High Similarity NPC189474
0.86 High Similarity NPC477698
0.86 High Similarity NPC262455
0.86 High Similarity NPC177476
0.859 High Similarity NPC288149
0.859 High Similarity NPC100465
0.859 High Similarity NPC152424
0.8582 High Similarity NPC192255
0.8581 High Similarity NPC173726
0.8581 High Similarity NPC241600
0.8571 High Similarity NPC477881
0.8553 High Similarity NPC471180
0.8553 High Similarity NPC56184
0.8553 High Similarity NPC104353
0.8552 High Similarity NPC471183
0.8552 High Similarity NPC113550
0.8544 High Similarity NPC222531
0.8526 High Similarity NPC119910

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321696 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
0.8742 High Similarity NPD37 Approved
0.8693 High Similarity NPD4966 Approved
0.8693 High Similarity NPD4967 Phase 2
0.8693 High Similarity NPD4965 Approved
0.8581 High Similarity NPD6234 Discontinued
0.8354 Intermediate Similarity NPD7199 Phase 2
0.8323 Intermediate Similarity NPD7228 Approved
0.8261 Intermediate Similarity NPD3705 Approved
0.825 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD7240 Approved
0.8052 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD3027 Phase 3
0.7643 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7605 Intermediate Similarity NPD7473 Discontinued
0.7597 Intermediate Similarity NPD6674 Discontinued
0.756 Intermediate Similarity NPD3818 Discontinued
0.7558 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD3018 Phase 2
0.7547 Intermediate Similarity NPD1653 Approved
0.753 Intermediate Similarity NPD6232 Discontinued
0.7517 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD2438 Suspended
0.7515 Intermediate Similarity NPD5844 Phase 1
0.7515 Intermediate Similarity NPD5494 Approved
0.7485 Intermediate Similarity NPD3817 Phase 2
0.7482 Intermediate Similarity NPD5283 Phase 1
0.7471 Intermediate Similarity NPD7074 Phase 3
0.7448 Intermediate Similarity NPD2981 Phase 2
0.7444 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7439 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD7229 Phase 3
0.7417 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD1613 Approved
0.7414 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD7054 Approved
0.7397 Intermediate Similarity NPD2982 Phase 2
0.7397 Intermediate Similarity NPD2983 Phase 2
0.7368 Intermediate Similarity NPD7472 Approved
0.7368 Intermediate Similarity NPD6355 Discontinued
0.7355 Intermediate Similarity NPD7266 Discontinued
0.7317 Intermediate Similarity NPD8455 Phase 2
0.7317 Intermediate Similarity NPD1465 Phase 2
0.7317 Intermediate Similarity NPD7819 Suspended
0.7315 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2979 Phase 3
0.7303 Intermediate Similarity NPD4060 Phase 1
0.7289 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6559 Discontinued
0.7283 Intermediate Similarity NPD7680 Approved
0.7267 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD1934 Approved
0.7246 Intermediate Similarity NPD919 Approved
0.7244 Intermediate Similarity NPD5762 Approved
0.7244 Intermediate Similarity NPD5763 Approved
0.7241 Intermediate Similarity NPD7808 Phase 3
0.7241 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD3748 Approved
0.7215 Intermediate Similarity NPD4110 Phase 3
0.7215 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD7251 Discontinued
0.7176 Intermediate Similarity NPD3926 Phase 2
0.7172 Intermediate Similarity NPD5691 Approved
0.717 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD5353 Approved
0.7161 Intermediate Similarity NPD7097 Phase 1
0.716 Intermediate Similarity NPD8127 Discontinued
0.7153 Intermediate Similarity NPD5536 Phase 2
0.7152 Intermediate Similarity NPD4908 Phase 1
0.7143 Intermediate Similarity NPD1281 Approved
0.7143 Intermediate Similarity NPD2533 Approved
0.7143 Intermediate Similarity NPD2534 Approved
0.7143 Intermediate Similarity NPD2532 Approved
0.7135 Intermediate Similarity NPD5006 Approved
0.7135 Intermediate Similarity NPD5005 Approved
0.7126 Intermediate Similarity NPD6797 Phase 2
0.7126 Intermediate Similarity NPD3882 Suspended
0.7118 Intermediate Similarity NPD3787 Discontinued
0.7108 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD7685 Pre-registration
0.7083 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD5242 Approved
0.707 Intermediate Similarity NPD3539 Phase 1
0.7066 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD5585 Approved
0.7055 Intermediate Similarity NPD1357 Approved
0.7039 Intermediate Similarity NPD6841 Approved
0.7039 Intermediate Similarity NPD6842 Approved
0.7039 Intermediate Similarity NPD6843 Phase 3
0.7037 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD6166 Phase 2
0.7035 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD1933 Approved
0.7027 Intermediate Similarity NPD1610 Phase 2
0.7027 Intermediate Similarity NPD1611 Approved
0.7025 Intermediate Similarity NPD3540 Phase 1
0.702 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD7124 Phase 2
0.7011 Intermediate Similarity NPD4420 Approved
0.7007 Intermediate Similarity NPD17 Approved
0.7006 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD5563 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD2801 Approved
0.7 Intermediate Similarity NPD1283 Approved
0.7 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3750 Approved
0.6993 Remote Similarity NPD4625 Phase 3
0.6993 Remote Similarity NPD7095 Approved
0.6988 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6982 Remote Similarity NPD7075 Discontinued
0.6975 Remote Similarity NPD6799 Approved
0.6974 Remote Similarity NPD2861 Phase 2
0.6962 Remote Similarity NPD6099 Approved
0.6962 Remote Similarity NPD6100 Approved
0.6962 Remote Similarity NPD2531 Phase 2
0.6962 Remote Similarity NPD2796 Approved
0.6959 Remote Similarity NPD1247 Approved
0.6948 Remote Similarity NPD6798 Discontinued
0.6943 Remote Similarity NPD6111 Discontinued
0.6939 Remote Similarity NPD1651 Approved
0.6936 Remote Similarity NPD4481 Phase 3
0.6932 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6599 Discontinued
0.6928 Remote Similarity NPD7028 Phase 2
0.6923 Remote Similarity NPD3657 Discovery
0.6923 Remote Similarity NPD7296 Approved
0.6914 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6913 Remote Similarity NPD1091 Approved
0.6903 Remote Similarity NPD8032 Phase 2
0.6899 Remote Similarity NPD4108 Discontinued
0.6892 Remote Similarity NPD4626 Approved
0.6886 Remote Similarity NPD6386 Approved
0.6886 Remote Similarity NPD6385 Approved
0.6882 Remote Similarity NPD4055 Discovery
0.6879 Remote Similarity NPD6653 Approved
0.6871 Remote Similarity NPD4357 Discontinued
0.6867 Remote Similarity NPD1608 Approved
0.6867 Remote Similarity NPD4005 Discontinued
0.6864 Remote Similarity NPD5402 Approved
0.686 Remote Similarity NPD6959 Discontinued
0.6859 Remote Similarity NPD3620 Phase 2
0.6859 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6859 Remote Similarity NPD4140 Approved
0.6857 Remote Similarity NPD3751 Discontinued
0.6855 Remote Similarity NPD6032 Approved
0.6854 Remote Similarity NPD7549 Discontinued
0.6848 Remote Similarity NPD920 Approved
0.6845 Remote Similarity NPD6801 Discontinued
0.6845 Remote Similarity NPD3384 Approved
0.6845 Remote Similarity NPD3382 Approved
0.6845 Remote Similarity NPD3383 Approved
0.6839 Remote Similarity NPD5111 Phase 2
0.6839 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6839 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6839 Remote Similarity NPD5109 Approved
0.6839 Remote Similarity NPD5110 Phase 2
0.6835 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6832 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6832 Remote Similarity NPD1243 Approved
0.6832 Remote Similarity NPD1652 Phase 2
0.6831 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6826 Remote Similarity NPD4380 Phase 2
0.6824 Remote Similarity NPD7768 Phase 2
0.6821 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6821 Remote Similarity NPD5327 Phase 3
0.6821 Remote Similarity NPD4749 Approved
0.6821 Remote Similarity NPD4359 Approved
0.6818 Remote Similarity NPD6832 Phase 2
0.6816 Remote Similarity NPD8312 Approved
0.6816 Remote Similarity NPD8313 Approved
0.6815 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6815 Remote Similarity NPD5124 Phase 1
0.6815 Remote Similarity NPD230 Phase 1
0.6813 Remote Similarity NPD6002 Phase 3
0.6813 Remote Similarity NPD6005 Phase 3
0.6813 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6813 Remote Similarity NPD1375 Discontinued
0.6813 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6813 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6004 Phase 3
0.6806 Remote Similarity NPD5535 Approved
0.68 Remote Similarity NPD422 Phase 1
0.6795 Remote Similarity NPD6233 Phase 2
0.6792 Remote Similarity NPD7033 Discontinued
0.679 Remote Similarity NPD4628 Phase 3
0.679 Remote Similarity NPD7466 Approved
0.679 Remote Similarity NPD3892 Phase 2
0.6788 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6786 Remote Similarity NPD5089 Approved
0.6786 Remote Similarity NPD5090 Approved
0.677 Remote Similarity NPD2897 Discontinued
0.6768 Remote Similarity NPD1511 Approved
0.6768 Remote Similarity NPD7837 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   53355456
ChEMBL   CHEMBL1782118
ZINC  

Physicochemical Properties

Molecular Weight:  558.25
ALogP:  -0.4581
MLogP:  3.66
XLogP:  3.752
# Rotatable Bonds:  19
Polar Surface Area:  107.98
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  40

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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