Natural Product: NPC95426

Natural Product ID:  NPC95426
Common Name:   n.a.
IUPAC Name:  
Synonyms:   1S,1'R-Rodiasine
Molecular Formula:   C38H42N2O6
Standard InCHIKey:  HIQZXOFBXJICTD-IHLOFXLRSA-N
Standard InCHI:  InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1
Canonical SMILES:  COc1cc2CCN([C@@H]3c2c(c1OC)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)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
NPO12062 Pseudoxandra cuspidata Species Annonaceae Eukaryota Bark PMID[19299148]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1140 nM 19299148

  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 NPC95426 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 NPC16357
1.0 High Similarity NPC302245
0.994 High Similarity NPC139783
0.994 High Similarity NPC65312
0.9881 High Similarity NPC22115
0.9881 High Similarity NPC275680
0.9651 High Similarity NPC256124
0.9643 High Similarity NPC290582
0.9643 High Similarity NPC54654
0.9643 High Similarity NPC181796
0.9643 High Similarity NPC222661
0.9643 High Similarity NPC279228
0.9643 High Similarity NPC311973
0.9643 High Similarity NPC8836
0.9643 High Similarity NPC258657
0.9643 High Similarity NPC7715
0.9643 High Similarity NPC229373
0.9643 High Similarity NPC251735
0.9643 High Similarity NPC182052
0.9643 High Similarity NPC239824
0.9643 High Similarity NPC290005
0.9643 High Similarity NPC285931
0.9643 High Similarity NPC223690
0.9643 High Similarity NPC49075
0.9643 High Similarity NPC217748
0.9643 High Similarity NPC90998
0.9643 High Similarity NPC104196
0.9643 High Similarity NPC42663
0.9643 High Similarity NPC328155
0.9643 High Similarity NPC185639
0.9643 High Similarity NPC15414
0.9643 High Similarity NPC271013
0.9591 High Similarity NPC206900
0.9588 High Similarity NPC116465
0.9588 High Similarity NPC212237
0.9586 High Similarity NPC167116
0.9586 High Similarity NPC274716
0.9586 High Similarity NPC254441
0.9583 High Similarity NPC286119
0.9527 High Similarity NPC30779
0.948 High Similarity NPC478093
0.9458 High Similarity NPC276890
0.9458 High Similarity NPC317439
0.9458 High Similarity NPC115284
0.9458 High Similarity NPC198498
0.9458 High Similarity NPC317145
0.9458 High Similarity NPC227060
0.9458 High Similarity NPC63646
0.9458 High Similarity NPC76682
0.9458 High Similarity NPC10908
0.9425 High Similarity NPC478091
0.9425 High Similarity NPC478092
0.9425 High Similarity NPC30182
0.9425 High Similarity NPC473589
0.9405 High Similarity NPC293093
0.9401 High Similarity NPC12424
0.9401 High Similarity NPC41376
0.9401 High Similarity NPC251580
0.9401 High Similarity NPC129518
0.9364 High Similarity NPC175890
0.9364 High Similarity NPC11296
0.9364 High Similarity NPC274661
0.9364 High Similarity NPC82457
0.9364 High Similarity NPC48490
0.931 High Similarity NPC60295
0.931 High Similarity NPC191132
0.9257 High Similarity NPC24260
0.9244 High Similarity NPC302275
0.9222 High Similarity NPC254581
0.9181 High Similarity NPC475479
0.9181 High Similarity NPC243454
0.9138 High Similarity NPC47077
0.9138 High Similarity NPC14507
0.9128 High Similarity NPC239584
0.9075 High Similarity NPC299990
0.9075 High Similarity NPC73492
0.8989 High Similarity NPC85381
0.8988 High Similarity NPC268503
0.8988 High Similarity NPC264850
0.8988 High Similarity NPC250846
0.8988 High Similarity NPC42549
0.8988 High Similarity NPC317272
0.8988 High Similarity NPC13916
0.8988 High Similarity NPC256012
0.8988 High Similarity NPC240841
0.8983 High Similarity NPC318805
0.8983 High Similarity NPC41122
0.895 High Similarity NPC475654
0.8929 High Similarity NPC24465
0.8889 High Similarity NPC234318
0.8882 High Similarity NPC204908
0.8882 High Similarity NPC83198
0.8864 High Similarity NPC249996
0.8837 High Similarity NPC232386
0.8837 High Similarity NPC190783
0.8837 High Similarity NPC152680
0.882 High Similarity NPC281581
0.881 High Similarity NPC79402
0.881 High Similarity NPC80759
0.88 High Similarity NPC230276
0.88 High Similarity NPC195538
0.88 High Similarity NPC257269
0.8795 High Similarity NPC247639
0.8795 High Similarity NPC25084
0.8779 High Similarity NPC239775
0.8771 High Similarity NPC475597
0.8771 High Similarity NPC473716
0.875 High Similarity NPC119649
0.875 High Similarity NPC230956
0.875 High Similarity NPC205255
0.875 High Similarity NPC235143
0.875 High Similarity NPC476202
0.875 High Similarity NPC271388
0.8743 High Similarity NPC40496
0.8743 High Similarity NPC119068
0.8721 High Similarity NPC168753
0.8721 High Similarity NPC118274
0.8691 High Similarity NPC38964
0.869 High Similarity NPC221864
0.8671 High Similarity NPC475215
0.8671 High Similarity NPC108434
0.8605 High Similarity NPC474931
0.8605 High Similarity NPC117188
0.8605 High Similarity NPC205421
0.8605 High Similarity NPC158376
0.8605 High Similarity NPC12053
0.8605 High Similarity NPC81218
0.8605 High Similarity NPC145832
0.8605 High Similarity NPC306555
0.8601 High Similarity NPC82056
0.8588 High Similarity NPC60186
0.8563 High Similarity NPC10871
0.8538 High Similarity NPC475393
0.8531 High Similarity NPC474507
0.8523 High Similarity NPC241704
0.8512 High Similarity NPC276588
0.8512 High Similarity NPC2413
0.8512 High Similarity NPC278799
0.8512 High Similarity NPC204828
0.8512 High Similarity NPC127674
0.8512 High Similarity NPC469817
0.8512 High Similarity NPC249797
0.8512 High Similarity NPC123323
0.8512 High Similarity NPC54379
0.8512 High Similarity NPC207757
0.8512 High Similarity NPC39701
0.8512 High Similarity NPC172765
0.8512 High Similarity NPC184026
0.8512 High Similarity NPC189266
0.8512 High Similarity NPC295691
0.8512 High Similarity NPC5238
0.8512 High Similarity NPC193949
0.8512 High Similarity NPC110416
0.8488 Intermediate Similarity NPC13504
0.8488 Intermediate Similarity NPC253043
0.8488 Intermediate Similarity NPC136508
0.8488 Intermediate Similarity NPC196447
0.8488 Intermediate Similarity NPC96603
0.8488 Intermediate Similarity NPC306843
0.8488 Intermediate Similarity NPC477563
0.8488 Intermediate Similarity NPC78222
0.8488 Intermediate Similarity NPC212794
0.8439 Intermediate Similarity NPC193853
0.8439 Intermediate Similarity NPC223077
0.8439 Intermediate Similarity NPC56887
0.843 Intermediate Similarity NPC324144
0.843 Intermediate Similarity NPC1229
0.8427 Intermediate Similarity NPC32154
0.8418 Intermediate Similarity NPC173416
0.8418 Intermediate Similarity NPC148709
0.8418 Intermediate Similarity NPC476577
0.8412 Intermediate Similarity NPC476572
0.8382 Intermediate Similarity NPC209377
0.8382 Intermediate Similarity NPC169743
0.8315 Intermediate Similarity NPC476565
0.8314 Intermediate Similarity NPC27410
0.8314 Intermediate Similarity NPC166014
0.8313 Intermediate Similarity NPC51957
0.8313 Intermediate Similarity NPC106295
0.8313 Intermediate Similarity NPC16107
0.8313 Intermediate Similarity NPC210437
0.8313 Intermediate Similarity NPC476144
0.8313 Intermediate Similarity NPC476151
0.8305 Intermediate Similarity NPC477020
0.8305 Intermediate Similarity NPC66341
0.8305 Intermediate Similarity NPC192135
0.8297 Intermediate Similarity NPC57036
0.8294 Intermediate Similarity NPC99659
0.8294 Intermediate Similarity NPC325871
0.8286 Intermediate Similarity NPC204947
0.8274 Intermediate Similarity NPC220858
0.8274 Intermediate Similarity NPC88249
0.8274 Intermediate Similarity NPC97221
0.8274 Intermediate Similarity NPC192768
0.8274 Intermediate Similarity NPC151895
0.8268 Intermediate Similarity NPC320223
0.8268 Intermediate Similarity NPC114364
0.8263 Intermediate Similarity NPC7467
0.8261 Intermediate Similarity NPC259350
0.8261 Intermediate Similarity NPC223236

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95426 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
0.9643 High Similarity NPD8053 Approved
0.9643 High Similarity NPD8054 Approved
0.9458 High Similarity NPD8252 Approved
0.9458 High Similarity NPD8099 Discontinued
0.9458 High Similarity NPD8251 Approved
0.9401 High Similarity NPD8156 Discontinued
0.8743 High Similarity NPD8453 Clinical (unspecified phase)
0.8486 Intermediate Similarity NPD8095 Phase 1
0.8313 Intermediate Similarity NPD4584 Approved
0.8256 Intermediate Similarity NPD6788 Approved
0.8098 Intermediate Similarity NPD7906 Approved
0.8035 Intermediate Similarity NPD6818 Clinical (unspecified phase)
0.8023 Intermediate Similarity NPD4772 Phase 2
0.8023 Intermediate Similarity NPD4773 Phase 2
0.8 Intermediate Similarity NPD7832 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7833 Phase 2
0.8 Intermediate Similarity NPD7831 Phase 2
0.7952 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.7937 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7921 Intermediate Similarity NPD6071 Discontinued
0.788 Intermediate Similarity NPD7312 Approved
0.788 Intermediate Similarity NPD7313 Approved
0.788 Intermediate Similarity NPD7310 Approved
0.788 Intermediate Similarity NPD7311 Approved
0.7874 Intermediate Similarity NPD7298 Approved
0.7838 Intermediate Similarity NPD7309 Approved
0.7821 Intermediate Similarity NPD3051 Approved
0.7803 Intermediate Similarity NPD7261 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD4577 Approved
0.7784 Intermediate Similarity NPD4578 Approved
0.7778 Intermediate Similarity NPD7447 Phase 1
0.7778 Intermediate Similarity NPD2970 Approved
0.7778 Intermediate Similarity NPD2969 Approved
0.7754 Intermediate Similarity NPD4663 Approved
0.7735 Intermediate Similarity NPD27 Approved
0.7735 Intermediate Similarity NPD2489 Approved
0.773 Intermediate Similarity NPD7549 Discontinued
0.7709 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD2560 Approved
0.7684 Intermediate Similarity NPD2563 Approved
0.7616 Intermediate Similarity NPD2420 Approved
0.7616 Intermediate Similarity NPD7213 Phase 3
0.7616 Intermediate Similarity NPD7212 Phase 2
0.7616 Intermediate Similarity NPD2421 Approved
0.7602 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7598 Intermediate Similarity NPD4055 Discovery
0.7572 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.7572 Intermediate Similarity NPD1424 Approved
0.756 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.756 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD4678 Approved
0.7557 Intermediate Similarity NPD4675 Approved
0.7542 Intermediate Similarity NPD4581 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD2898 Approved
0.7514 Intermediate Similarity NPD5677 Discontinued
0.7486 Intermediate Similarity NPD6031 Approved
0.7486 Intermediate Similarity NPD6030 Approved
0.7457 Intermediate Similarity NPD3845 Phase 1
0.7457 Intermediate Similarity NPD7124 Phase 2
0.7446 Intermediate Similarity NPD4481 Phase 3
0.7432 Intermediate Similarity NPD4010 Discontinued
0.7429 Intermediate Similarity NPD6090 Discontinued
0.7414 Intermediate Similarity NPD7598 Phase 2
0.7401 Intermediate Similarity NPD4017 Approved
0.7399 Intermediate Similarity NPD5241 Discontinued
0.7386 Intermediate Similarity NPD3639 Approved
0.7386 Intermediate Similarity NPD3641 Approved
0.7386 Intermediate Similarity NPD3640 Phase 3
0.7377 Intermediate Similarity NPD7802 Discontinued
0.7377 Intermediate Similarity NPD6107 Approved
0.7374 Intermediate Similarity NPD3450 Approved
0.7374 Intermediate Similarity NPD2493 Approved
0.7374 Intermediate Similarity NPD2494 Approved
0.7374 Intermediate Similarity NPD3452 Approved
0.7365 Intermediate Similarity NPD4475 Approved
0.7365 Intermediate Similarity NPD4474 Approved
0.7347 Intermediate Similarity NPD2975 Approved
0.7347 Intermediate Similarity NPD2974 Approved
0.7347 Intermediate Similarity NPD2973 Approved
0.7333 Intermediate Similarity NPD5772 Approved
0.7333 Intermediate Similarity NPD5773 Approved
0.7326 Intermediate Similarity NPD42 Phase 2
0.7326 Intermediate Similarity NPD6042 Phase 2
0.7323 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7318 Intermediate Similarity NPD6072 Discontinued
0.7308 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD4005 Discontinued
0.7288 Intermediate Similarity NPD2122 Discontinued
0.7286 Intermediate Similarity NPD6997 Phase 2
0.7283 Intermediate Similarity NPD5177 Phase 3
0.7273 Intermediate Similarity NPD4123 Phase 3
0.7268 Intermediate Similarity NPD2490 Approved
0.7268 Intermediate Similarity NPD2488 Approved
0.7265 Intermediate Similarity NPD8152 Approved
0.7265 Intermediate Similarity NPD8153 Approved
0.7264 Intermediate Similarity NPD4583 Approved
0.7264 Intermediate Similarity NPD4582 Approved
0.725 Intermediate Similarity NPD5006 Approved
0.725 Intermediate Similarity NPD5005 Approved
0.7246 Intermediate Similarity NPD7047 Phase 3
0.7241 Intermediate Similarity NPD6748 Discontinued
0.7236 Intermediate Similarity NPD4580 Approved
0.7214 Intermediate Similarity NPD4002 Approved
0.7214 Intermediate Similarity NPD4004 Approved
0.7207 Intermediate Similarity NPD6523 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD5718 Phase 2
0.7193 Intermediate Similarity NPD2200 Suspended
0.7188 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD3837 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD6666 Approved
0.7159 Intermediate Similarity NPD6667 Approved
0.7158 Intermediate Similarity NPD6996 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5312 Approved
0.7143 Intermediate Similarity NPD5313 Approved
0.7143 Intermediate Similarity NPD7466 Approved
0.7143 Intermediate Similarity NPD7046 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD2968 Approved
0.7135 Intermediate Similarity NPD2971 Approved
0.7126 Intermediate Similarity NPD7045 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD3124 Discontinued
0.7111 Intermediate Similarity NPD8158 Clinical (unspecified phase)
0.7102 Intermediate Similarity NPD3692 Discontinued
0.71 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD6851 Approved
0.7098 Intermediate Similarity NPD6853 Approved
0.7093 Intermediate Similarity NPD7718 Clinical (unspecified phase)
0.7088 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD6621 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4908 Phase 1
0.7068 Intermediate Similarity NPD6297 Approved
0.7062 Intermediate Similarity NPD2422 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD4420 Approved
0.7041 Intermediate Similarity NPD4625 Phase 3
0.7037 Intermediate Similarity NPD5602 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD7037 Approved
0.7024 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD8051 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD7827 Phase 1
0.7018 Intermediate Similarity NPD1613 Approved
0.7018 Intermediate Similarity NPD2238 Phase 2
0.7018 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD7479 Phase 2
0.7011 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7493 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6812 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5976 Discontinued
0.6995 Remote Similarity NPD7590 Clinical (unspecified phase)
0.6995 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6994 Remote Similarity NPD6111 Discontinued
0.6994 Remote Similarity NPD6896 Approved
0.6994 Remote Similarity NPD6895 Approved
0.6989 Remote Similarity NPD4236 Phase 3
0.6989 Remote Similarity NPD4237 Approved
0.6989 Remote Similarity NPD3060 Approved
0.6989 Remote Similarity NPD5709 Phase 3
0.6983 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6968 Remote Similarity NPD4166 Phase 2
0.6966 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6963 Remote Similarity NPD4873 Discontinued
0.6959 Remote Similarity NPD3534 Clinical (unspecified phase)
0.6957 Remote Similarity NPD4585 Approved
0.6954 Remote Similarity NPD1753 Discontinued
0.6952 Remote Similarity NPD4666 Phase 3
0.6947 Remote Similarity NPD5938 Phase 3
0.6944 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6941 Remote Similarity NPD2669 Clinical (unspecified phase)
0.694 Remote Similarity NPD7438 Suspended
0.694 Remote Similarity NPD5090 Approved
0.694 Remote Similarity NPD5089 Approved
0.6935 Remote Similarity NPD8005 Clinical (unspecified phase)
0.6927 Remote Similarity NPD4040 Phase 1
0.6916 Remote Similarity NPD7907 Approved
0.6915 Remote Similarity NPD6284 Clinical (unspecified phase)
0.6911 Remote Similarity NPD7177 Discontinued
0.691 Remote Similarity NPD2677 Approved
0.6906 Remote Similarity NPD7427 Discontinued
0.6904 Remote Similarity NPD7291 Discontinued
0.6893 Remote Similarity NPD4162 Approved
0.6889 Remote Similarity NPD7020 Approved
0.6889 Remote Similarity NPD7019 Approved
0.6882 Remote Similarity NPD7773 Phase 2
0.6875 Remote Similarity NPD7030 Discontinued
0.6875 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5844 Phase 1
0.6865 Remote Similarity NPD2978 Approved
0.6865 Remote Similarity NPD2977 Approved
0.6862 Remote Similarity NPD2904 Discontinued
0.686 Remote Similarity NPD7477 Discontinued
0.6854 Remote Similarity NPD6331 Phase 2
0.6854 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6851 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6851 Remote Similarity NPD52 Approved
0.6851 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6851 Remote Similarity NPD7526 Approved
0.685 Remote Similarity NPD7125 Discontinued

Structure

External Identifiers

PubChem CID   442345
ChEMBL   CHEMBL1170881
ZINC  

Physicochemical Properties

Molecular Weight:  622.30
ALogP:  -0.0322
MLogP:  4.76
XLogP:  5.211
# Rotatable Bonds:  11
Polar Surface Area:  72.86
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  46

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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