Natural Product: NPC306776

Natural Product ID:  NPC306776
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H46O9
Standard InCHIKey:  JOKWMWHPJSXKDV-JEKBRRFPSA-N
Standard InCHI:  InChI=1S/C32H46O9/c1-15-12-32(41-28(15,4)5)30(7)26-23(39-32)11-20-19-9-8-18-10-22(37-16(2)33)24(38-17(3)34)14-29(18,6)25(19)21(35)13-31(20,26)27(36)40-30/h15,18-26,35H,8-14H2,1-7H3/t15-,18-,19-,20-,21-,22-,23-,24+,25+,26+,29-,30+,31+,32-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1OC(=O)C)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23[C@H]1C[C@H]1[C@@H]3[C@](OC2=O)(C)[C@]2(O1)C[C@@H](C(O2)(C)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
NPO19653 Isis hippuris Species Isididae Eukaryota PMID[15974612]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 > 20 ug/ml Open TG-GATES in vivo data: Organ Weight
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20 ug/ml 18955529
NPT83 Cell Line MCF7 Homo sapiens IC50 = 19.59 ug/ml 24389510

  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 NPC306776 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
0.9796 High Similarity NPC166079
0.9694 High Similarity NPC100078
0.9691 High Similarity NPC244969
0.9691 High Similarity NPC213528
0.899 High Similarity NPC292775
0.8796 High Similarity NPC475490
0.8788 High Similarity NPC475765
0.8704 High Similarity NPC79193
0.8687 High Similarity NPC21897
0.8673 High Similarity NPC256104
0.8673 High Similarity NPC211845
0.8673 High Similarity NPC182740
0.8673 High Similarity NPC122083
0.8611 High Similarity NPC97002
0.86 High Similarity NPC475785
0.86 High Similarity NPC476728
0.8515 High Similarity NPC471241
0.8485 Intermediate Similarity NPC472232
0.8485 Intermediate Similarity NPC472231
0.8469 Intermediate Similarity NPC470114
0.8416 Intermediate Similarity NPC116683
0.8416 Intermediate Similarity NPC145553
0.8384 Intermediate Similarity NPC474065
0.8384 Intermediate Similarity NPC475878
0.8381 Intermediate Similarity NPC473526
0.8381 Intermediate Similarity NPC473701
0.8365 Intermediate Similarity NPC470172
0.8364 Intermediate Similarity NPC470116
0.8364 Intermediate Similarity NPC470115
0.8349 Intermediate Similarity NPC477489
0.8333 Intermediate Similarity NPC472273
0.8302 Intermediate Similarity NPC215408
0.83 Intermediate Similarity NPC161035
0.8286 Intermediate Similarity NPC471253
0.8286 Intermediate Similarity NPC473406
0.8269 Intermediate Similarity NPC178853
0.8265 Intermediate Similarity NPC128475
0.8257 Intermediate Similarity NPC473062
0.8257 Intermediate Similarity NPC469824
0.8252 Intermediate Similarity NPC472144
0.8224 Intermediate Similarity NPC203974
0.8218 Intermediate Similarity NPC470424
0.8214 Intermediate Similarity NPC179429
0.8182 Intermediate Similarity NPC472233
0.8182 Intermediate Similarity NPC472234
0.8163 Intermediate Similarity NPC210658
0.8163 Intermediate Similarity NPC161928
0.8155 Intermediate Similarity NPC472145
0.8148 Intermediate Similarity NPC202898
0.8148 Intermediate Similarity NPC475319
0.8148 Intermediate Similarity NPC92890
0.8137 Intermediate Similarity NPC305808
0.8137 Intermediate Similarity NPC215570
0.8119 Intermediate Similarity NPC476189
0.8119 Intermediate Similarity NPC472237
0.8119 Intermediate Similarity NPC472238
0.8119 Intermediate Similarity NPC35164
0.8113 Intermediate Similarity NPC34562
0.8095 Intermediate Similarity NPC477172
0.8081 Intermediate Similarity NPC476435
0.8077 Intermediate Similarity NPC211087
0.8073 Intermediate Similarity NPC94086
0.8073 Intermediate Similarity NPC236753
0.8073 Intermediate Similarity NPC233433
0.8073 Intermediate Similarity NPC473817
0.8073 Intermediate Similarity NPC220836
0.8073 Intermediate Similarity NPC228190
0.8073 Intermediate Similarity NPC208333
0.8073 Intermediate Similarity NPC92297
0.8073 Intermediate Similarity NPC227879
0.8073 Intermediate Similarity NPC273002
0.8061 Intermediate Similarity NPC472272
0.8058 Intermediate Similarity NPC156377
0.8039 Intermediate Similarity NPC477495
0.8037 Intermediate Similarity NPC327093
0.8037 Intermediate Similarity NPC88469
0.8037 Intermediate Similarity NPC470167
0.802 Intermediate Similarity NPC473066
0.8019 Intermediate Similarity NPC471254
0.8018 Intermediate Similarity NPC477492
0.8 Intermediate Similarity NPC20822
0.8 Intermediate Similarity NPC20028
0.8 Intermediate Similarity NPC41843
0.7982 Intermediate Similarity NPC469826
0.7981 Intermediate Similarity NPC266417
0.7946 Intermediate Similarity NPC102619
0.7944 Intermediate Similarity NPC107385
0.7925 Intermediate Similarity NPC108227
0.7925 Intermediate Similarity NPC476512
0.7925 Intermediate Similarity NPC475574
0.7925 Intermediate Similarity NPC472081
0.7921 Intermediate Similarity NPC77756
0.7905 Intermediate Similarity NPC253995
0.79 Intermediate Similarity NPC471221
0.7885 Intermediate Similarity NPC235109
0.7885 Intermediate Similarity NPC237071
0.7885 Intermediate Similarity NPC203434
0.7885 Intermediate Similarity NPC238796
0.7885 Intermediate Similarity NPC193785
0.7879 Intermediate Similarity NPC477283
0.7879 Intermediate Similarity NPC215968
0.7879 Intermediate Similarity NPC155531
0.7879 Intermediate Similarity NPC80700
0.7864 Intermediate Similarity NPC113500
0.7864 Intermediate Similarity NPC3538
0.7864 Intermediate Similarity NPC477224
0.7864 Intermediate Similarity NPC470423
0.7857 Intermediate Similarity NPC291310
0.785 Intermediate Similarity NPC310138
0.785 Intermediate Similarity NPC80191
0.785 Intermediate Similarity NPC114700
0.785 Intermediate Similarity NPC310031
0.785 Intermediate Similarity NPC470029
0.785 Intermediate Similarity NPC134967
0.7843 Intermediate Similarity NPC149966
0.7843 Intermediate Similarity NPC5632
0.7843 Intermediate Similarity NPC52756
0.7835 Intermediate Similarity NPC470611
0.783 Intermediate Similarity NPC470030
0.7822 Intermediate Similarity NPC61688
0.7818 Intermediate Similarity NPC472079
0.78 Intermediate Similarity NPC239938
0.7788 Intermediate Similarity NPC62407
0.7788 Intermediate Similarity NPC82633
0.7788 Intermediate Similarity NPC470031
0.7788 Intermediate Similarity NPC287354
0.7788 Intermediate Similarity NPC94582
0.7788 Intermediate Similarity NPC57964
0.7787 Intermediate Similarity NPC42206
0.7778 Intermediate Similarity NPC97260
0.7778 Intermediate Similarity NPC476837
0.7778 Intermediate Similarity NPC266651
0.7778 Intermediate Similarity NPC139181
0.7768 Intermediate Similarity NPC272242
0.7767 Intermediate Similarity NPC311246
0.7767 Intermediate Similarity NPC475307
0.7767 Intermediate Similarity NPC167644
0.7757 Intermediate Similarity NPC477225
0.7755 Intermediate Similarity NPC477285
0.7755 Intermediate Similarity NPC111582
0.7745 Intermediate Similarity NPC185529
0.7745 Intermediate Similarity NPC472146
0.7745 Intermediate Similarity NPC18536
0.7745 Intermediate Similarity NPC473542
0.7745 Intermediate Similarity NPC50443
0.7732 Intermediate Similarity NPC58631
0.7727 Intermediate Similarity NPC126753
0.7723 Intermediate Similarity NPC470872
0.7723 Intermediate Similarity NPC201607
0.7723 Intermediate Similarity NPC56777
0.7723 Intermediate Similarity NPC33398
0.7723 Intermediate Similarity NPC221993
0.7714 Intermediate Similarity NPC296936
0.7714 Intermediate Similarity NPC163685
0.7706 Intermediate Similarity NPC328737
0.7706 Intermediate Similarity NPC469827
0.7692 Intermediate Similarity NPC175
0.7692 Intermediate Similarity NPC151214
0.7692 Intermediate Similarity NPC45959
0.7692 Intermediate Similarity NPC252253
0.7692 Intermediate Similarity NPC191915
0.7679 Intermediate Similarity NPC98633
0.7679 Intermediate Similarity NPC470622
0.7679 Intermediate Similarity NPC106760
0.7677 Intermediate Similarity NPC473299
0.767 Intermediate Similarity NPC293609
0.7664 Intermediate Similarity NPC108371
0.7658 Intermediate Similarity NPC316930
0.7653 Intermediate Similarity NPC477286
0.7653 Intermediate Similarity NPC477284
0.7653 Intermediate Similarity NPC286719
0.7653 Intermediate Similarity NPC121121
0.7653 Intermediate Similarity NPC242771
0.7653 Intermediate Similarity NPC100366
0.7653 Intermediate Similarity NPC164289
0.7653 Intermediate Similarity NPC311642
0.7647 Intermediate Similarity NPC473472
0.7647 Intermediate Similarity NPC82955
0.7647 Intermediate Similarity NPC200580
0.7642 Intermediate Similarity NPC477223
0.7642 Intermediate Similarity NPC477222
0.7642 Intermediate Similarity NPC470632
0.7642 Intermediate Similarity NPC470591
0.7632 Intermediate Similarity NPC285086
0.7619 Intermediate Similarity NPC473067
0.7619 Intermediate Similarity NPC473065
0.7619 Intermediate Similarity NPC473064
0.7611 Intermediate Similarity NPC471251
0.76 Intermediate Similarity NPC232044
0.76 Intermediate Similarity NPC478111
0.76 Intermediate Similarity NPC273290
0.76 Intermediate Similarity NPC219058
0.76 Intermediate Similarity NPC256618
0.7596 Intermediate Similarity NPC277774
0.7596 Intermediate Similarity NPC88962
0.7596 Intermediate Similarity NPC144790
0.7596 Intermediate Similarity NPC149400
0.7593 Intermediate Similarity NPC476838
0.7593 Intermediate Similarity NPC476839
0.7593 Intermediate Similarity NPC252614

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC306776 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
0.8208 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7757 Intermediate Similarity NPD1700 Approved
0.7429 Intermediate Similarity NPD8171 Discontinued
0.7423 Intermediate Similarity NPD6697 Approved
0.7423 Intermediate Similarity NPD6118 Approved
0.7423 Intermediate Similarity NPD6115 Approved
0.7423 Intermediate Similarity NPD6114 Approved
0.7387 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD6116 Phase 1
0.7273 Intermediate Similarity NPD6928 Phase 2
0.7258 Intermediate Similarity NPD7736 Approved
0.7236 Intermediate Similarity NPD7507 Approved
0.7216 Intermediate Similarity NPD6117 Approved
0.7179 Intermediate Similarity NPD8133 Approved
0.7177 Intermediate Similarity NPD8293 Discontinued
0.7177 Intermediate Similarity NPD7078 Approved
0.7154 Intermediate Similarity NPD7492 Approved
0.7107 Intermediate Similarity NPD6059 Approved
0.7107 Intermediate Similarity NPD6054 Approved
0.7097 Intermediate Similarity NPD6616 Approved
0.7063 Intermediate Similarity NPD7319 Approved
0.701 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.6992 Remote Similarity NPD6370 Approved
0.6983 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6949 Remote Similarity NPD6882 Approved
0.6949 Remote Similarity NPD8297 Approved
0.6939 Remote Similarity NPD3702 Approved
0.6939 Remote Similarity NPD3703 Phase 2
0.6911 Remote Similarity NPD6015 Approved
0.6911 Remote Similarity NPD6016 Approved
0.686 Remote Similarity NPD6009 Approved
0.686 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6855 Remote Similarity NPD5988 Approved
0.6852 Remote Similarity NPD8035 Phase 2
0.6852 Remote Similarity NPD8034 Phase 2
0.6838 Remote Similarity NPD6373 Approved
0.6838 Remote Similarity NPD6372 Approved
0.6752 Remote Similarity NPD7320 Approved
0.6752 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6748 Remote Similarity NPD7516 Approved
0.6724 Remote Similarity NPD5739 Approved
0.6724 Remote Similarity NPD6402 Approved
0.6724 Remote Similarity NPD6008 Approved
0.6724 Remote Similarity NPD6675 Approved
0.6724 Remote Similarity NPD7128 Approved
0.6723 Remote Similarity NPD6649 Approved
0.6723 Remote Similarity NPD6650 Approved
0.6694 Remote Similarity NPD6319 Approved
0.6694 Remote Similarity NPD8377 Approved
0.6694 Remote Similarity NPD8294 Approved
0.6667 Remote Similarity NPD7328 Approved
0.6667 Remote Similarity NPD7327 Approved
0.664 Remote Similarity NPD8378 Approved
0.664 Remote Similarity NPD8335 Approved
0.664 Remote Similarity NPD8379 Approved
0.664 Remote Similarity NPD8296 Approved
0.664 Remote Similarity NPD8033 Approved
0.664 Remote Similarity NPD8380 Approved
0.6639 Remote Similarity NPD6940 Discontinued
0.6633 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6633 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6633 Remote Similarity NPD5777 Approved
0.6612 Remote Similarity NPD4632 Approved
0.661 Remote Similarity NPD6899 Approved
0.661 Remote Similarity NPD6881 Approved
0.6589 Remote Similarity NPD6033 Approved
0.6583 Remote Similarity NPD8130 Phase 1
0.6571 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6571 Remote Similarity NPD3669 Approved
0.6538 Remote Similarity NPD1780 Approved
0.6538 Remote Similarity NPD1779 Approved
0.6535 Remote Similarity NPD8328 Phase 3
0.6531 Remote Similarity NPD4245 Approved
0.6531 Remote Similarity NPD4244 Approved
0.6525 Remote Similarity NPD5697 Approved
0.6525 Remote Similarity NPD5701 Approved
0.6525 Remote Similarity NPD6412 Phase 2
0.6518 Remote Similarity NPD7991 Discontinued
0.65 Remote Similarity NPD7290 Approved
0.65 Remote Similarity NPD7102 Approved
0.65 Remote Similarity NPD6883 Approved
0.6449 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6869 Approved
0.6446 Remote Similarity NPD6617 Approved
0.6446 Remote Similarity NPD6847 Approved
0.6429 Remote Similarity NPD3698 Phase 2
0.6429 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6417 Remote Similarity NPD6012 Approved
0.6417 Remote Similarity NPD6014 Approved
0.6417 Remote Similarity NPD6013 Approved
0.6406 Remote Similarity NPD7604 Phase 2
0.6378 Remote Similarity NPD5983 Phase 2
0.6364 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6348 Remote Similarity NPD7638 Approved
0.6333 Remote Similarity NPD6011 Approved
0.6327 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6327 Remote Similarity NPD5360 Phase 3
0.6311 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6308 Remote Similarity NPD6336 Discontinued
0.63 Remote Similarity NPD6081 Approved
0.6293 Remote Similarity NPD8418 Phase 2
0.6293 Remote Similarity NPD7639 Approved
0.6293 Remote Similarity NPD7640 Approved
0.6281 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6067 Discontinued
0.6261 Remote Similarity NPD4755 Approved
0.625 Remote Similarity NPD6921 Approved
0.62 Remote Similarity NPD4789 Approved
0.62 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6198 Remote Similarity NPD6686 Approved
0.6195 Remote Similarity NPD6399 Phase 3
0.6186 Remote Similarity NPD7632 Discontinued
0.6154 Remote Similarity NPD4696 Approved
0.6154 Remote Similarity NPD5285 Approved
0.6154 Remote Similarity NPD4700 Approved
0.6154 Remote Similarity NPD5286 Approved
0.6124 Remote Similarity NPD7503 Approved
0.6124 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6122 Remote Similarity NPD4224 Phase 2
0.6121 Remote Similarity NPD6084 Phase 2
0.6121 Remote Similarity NPD6083 Phase 2
0.6116 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6274 Approved
0.6098 Remote Similarity NPD4634 Approved
0.6095 Remote Similarity NPD4238 Approved
0.6095 Remote Similarity NPD4802 Phase 2
0.6094 Remote Similarity NPD7101 Approved
0.6094 Remote Similarity NPD7100 Approved
0.6087 Remote Similarity NPD6356 Clinical (unspecified phase)
0.605 Remote Similarity NPD5224 Approved
0.605 Remote Similarity NPD5225 Approved
0.605 Remote Similarity NPD5226 Approved
0.605 Remote Similarity NPD4633 Approved
0.605 Remote Similarity NPD5211 Phase 2
0.604 Remote Similarity NPD4787 Phase 1
0.6033 Remote Similarity NPD4768 Approved
0.6033 Remote Similarity NPD4767 Approved
0.602 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6335 Approved
0.6 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD8516 Approved
0.6 Remote Similarity NPD6909 Approved
0.6 Remote Similarity NPD8515 Approved
0.6 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD6053 Discontinued
0.6 Remote Similarity NPD8517 Approved
0.6 Remote Similarity NPD5174 Approved
0.6 Remote Similarity NPD229 Approved
0.6 Remote Similarity NPD8513 Phase 3
0.5983 Remote Similarity NPD7902 Approved
0.598 Remote Similarity NPD4758 Discontinued
0.5966 Remote Similarity NPD5223 Approved
0.5963 Remote Similarity NPD4788 Approved
0.595 Remote Similarity NPD5141 Approved
0.5943 Remote Similarity NPD3671 Phase 1
0.5943 Remote Similarity NPD5364 Discontinued
0.5938 Remote Similarity NPD6317 Approved
0.5938 Remote Similarity NPD7115 Discovery
0.5935 Remote Similarity NPD4729 Approved
0.5935 Remote Similarity NPD4730 Approved
0.5932 Remote Similarity NPD5696 Approved
0.5929 Remote Similarity NPD5328 Approved
0.5917 Remote Similarity NPD8085 Approved
0.5917 Remote Similarity NPD8082 Approved
0.5917 Remote Similarity NPD8084 Approved
0.5917 Remote Similarity NPD8083 Approved
0.5917 Remote Similarity NPD8138 Approved
0.5917 Remote Similarity NPD8086 Approved
0.5917 Remote Similarity NPD8139 Approved
0.5913 Remote Similarity NPD4202 Approved
0.5891 Remote Similarity NPD6313 Approved
0.5891 Remote Similarity NPD6314 Approved
0.5882 Remote Similarity NPD5956 Approved
0.5868 Remote Similarity NPD4754 Approved
0.5868 Remote Similarity NPD8276 Approved
0.5868 Remote Similarity NPD8275 Approved
0.5865 Remote Similarity NPD1810 Approved
0.5865 Remote Similarity NPD1811 Approved
0.5862 Remote Similarity NPD7748 Approved
0.584 Remote Similarity NPD5250 Approved
0.584 Remote Similarity NPD5251 Approved
0.584 Remote Similarity NPD5247 Approved
0.584 Remote Similarity NPD5248 Approved
0.584 Remote Similarity NPD5249 Phase 3
0.5827 Remote Similarity NPD8298 Phase 2
0.5826 Remote Similarity NPD6079 Approved
0.582 Remote Similarity NPD8081 Approved
0.5812 Remote Similarity NPD5695 Phase 3
0.5806 Remote Similarity NPD5128 Approved
0.5778 Remote Similarity NPD8074 Phase 3
0.5772 Remote Similarity NPD8393 Approved
0.5763 Remote Similarity NPD4697 Phase 3
0.5758 Remote Similarity NPD8267 Approved
0.5758 Remote Similarity NPD8266 Approved
0.5758 Remote Similarity NPD8268 Approved
0.5758 Remote Similarity NPD8269 Approved
0.5726 Remote Similarity NPD7900 Approved

Structure

External Identifiers

PubChem CID   11421795
ChEMBL   CHEMBL454479
ZINC  

Physicochemical Properties

Molecular Weight:  574.31
ALogP:  0.2686
MLogP:  3.99
XLogP:  4.45
# Rotatable Bonds:  12
Polar Surface Area:  117.59
# H-Bond Aceptor:  9
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  41

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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