Natural Product: NPC100078

Natural Product ID:  NPC100078
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H42O7
Standard InCHIKey:  XRLDSQWGEQUZHL-JPTLKCMGSA-N
Standard InCHI:  InChI=1S/C28H42O7/c1-13-10-28(35-24(13,2)3)26(5)22-20(33-28)9-16-15-7-6-14-8-17(29)18(30)11-25(14,4)21(15)19(31)12-27(16,22)23(32)34-26/h13-22,29-31H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,25-,26+,27+,28-/m0/s1
Canonical SMILES:  O[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)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 > 30 ug/ml 16539395
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 30 ug/ml 26225905
NPT83 Cell Line MCF7 Homo sapiens IC50 > 30 ug/ml 18077363
NPT2 Others Unspecified IC50 = 23.85 ug/ml 25646964

  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 NPC100078 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
0.9897 High Similarity NPC166079
0.9792 High Similarity NPC213528
0.9792 High Similarity NPC244969
0.9694 High Similarity NPC306776
0.8958 High Similarity NPC122083
0.8958 High Similarity NPC256104
0.8958 High Similarity NPC211845
0.8958 High Similarity NPC182740
0.8879 High Similarity NPC475490
0.8878 High Similarity NPC475785
0.8788 High Similarity NPC471241
0.8785 High Similarity NPC79193
0.8776 High Similarity NPC21897
0.87 High Similarity NPC292775
0.8687 High Similarity NPC116683
0.8687 High Similarity NPC475765
0.8687 High Similarity NPC476728
0.8571 High Similarity NPC472231
0.8571 High Similarity NPC472232
0.8542 High Similarity NPC128475
0.8529 High Similarity NPC178853
0.8519 High Similarity NPC97002
0.8515 High Similarity NPC472144
0.8485 Intermediate Similarity NPC470424
0.8469 Intermediate Similarity NPC474065
0.8469 Intermediate Similarity NPC475878
0.8447 Intermediate Similarity NPC470172
0.8438 Intermediate Similarity NPC161928
0.8438 Intermediate Similarity NPC210658
0.8416 Intermediate Similarity NPC472273
0.8416 Intermediate Similarity NPC472145
0.8384 Intermediate Similarity NPC161035
0.8365 Intermediate Similarity NPC471253
0.8365 Intermediate Similarity NPC473406
0.8351 Intermediate Similarity NPC476435
0.8333 Intermediate Similarity NPC211087
0.8333 Intermediate Similarity NPC472272
0.8286 Intermediate Similarity NPC473526
0.8286 Intermediate Similarity NPC473701
0.8273 Intermediate Similarity NPC470116
0.8273 Intermediate Similarity NPC470115
0.8257 Intermediate Similarity NPC477489
0.8218 Intermediate Similarity NPC215570
0.8218 Intermediate Similarity NPC305808
0.8208 Intermediate Similarity NPC215408
0.82 Intermediate Similarity NPC472238
0.82 Intermediate Similarity NPC476189
0.82 Intermediate Similarity NPC35164
0.82 Intermediate Similarity NPC472237
0.819 Intermediate Similarity NPC107385
0.8182 Intermediate Similarity NPC470114
0.8165 Intermediate Similarity NPC473062
0.8165 Intermediate Similarity NPC469824
0.8155 Intermediate Similarity NPC253995
0.8144 Intermediate Similarity NPC80700
0.8137 Intermediate Similarity NPC145553
0.8137 Intermediate Similarity NPC156377
0.8131 Intermediate Similarity NPC203974
0.8125 Intermediate Similarity NPC179429
0.8125 Intermediate Similarity NPC291310
0.8119 Intermediate Similarity NPC470423
0.8119 Intermediate Similarity NPC477495
0.8113 Intermediate Similarity NPC470167
0.8095 Intermediate Similarity NPC471254
0.8081 Intermediate Similarity NPC472234
0.8081 Intermediate Similarity NPC472233
0.8061 Intermediate Similarity NPC239938
0.8056 Intermediate Similarity NPC475319
0.8056 Intermediate Similarity NPC202898
0.8056 Intermediate Similarity NPC92890
0.8041 Intermediate Similarity NPC266651
0.8019 Intermediate Similarity NPC34562
0.8 Intermediate Similarity NPC185529
0.8 Intermediate Similarity NPC50443
0.8 Intermediate Similarity NPC77756
0.8 Intermediate Similarity NPC472146
0.8 Intermediate Similarity NPC18536
0.8 Intermediate Similarity NPC477172
0.7982 Intermediate Similarity NPC227879
0.7982 Intermediate Similarity NPC473817
0.7982 Intermediate Similarity NPC236753
0.7982 Intermediate Similarity NPC233433
0.7982 Intermediate Similarity NPC220836
0.7982 Intermediate Similarity NPC208333
0.7982 Intermediate Similarity NPC94086
0.7982 Intermediate Similarity NPC92297
0.7982 Intermediate Similarity NPC228190
0.7982 Intermediate Similarity NPC273002
0.798 Intermediate Similarity NPC471221
0.798 Intermediate Similarity NPC33398
0.7961 Intermediate Similarity NPC193785
0.7961 Intermediate Similarity NPC235109
0.7959 Intermediate Similarity NPC155531
0.7959 Intermediate Similarity NPC215968
0.7944 Intermediate Similarity NPC88469
0.7928 Intermediate Similarity NPC477492
0.7921 Intermediate Similarity NPC473066
0.7921 Intermediate Similarity NPC52756
0.7917 Intermediate Similarity NPC470611
0.7917 Intermediate Similarity NPC121121
0.7905 Intermediate Similarity NPC470030
0.7905 Intermediate Similarity NPC41843
0.7905 Intermediate Similarity NPC20028
0.79 Intermediate Similarity NPC61688
0.79 Intermediate Similarity NPC20822
0.789 Intermediate Similarity NPC469826
0.7885 Intermediate Similarity NPC266417
0.7864 Intermediate Similarity NPC82633
0.7857 Intermediate Similarity NPC273290
0.7857 Intermediate Similarity NPC232044
0.7857 Intermediate Similarity NPC102619
0.7857 Intermediate Similarity NPC478111
0.7843 Intermediate Similarity NPC475307
0.7835 Intermediate Similarity NPC477285
0.7835 Intermediate Similarity NPC111582
0.783 Intermediate Similarity NPC475574
0.783 Intermediate Similarity NPC472081
0.783 Intermediate Similarity NPC476512
0.783 Intermediate Similarity NPC108227
0.7812 Intermediate Similarity NPC58631
0.78 Intermediate Similarity NPC476379
0.78 Intermediate Similarity NPC221993
0.7788 Intermediate Similarity NPC237071
0.7788 Intermediate Similarity NPC203434
0.7788 Intermediate Similarity NPC238796
0.7788 Intermediate Similarity NPC163685
0.7778 Intermediate Similarity NPC474448
0.7778 Intermediate Similarity NPC327093
0.7778 Intermediate Similarity NPC92139
0.7778 Intermediate Similarity NPC476727
0.7778 Intermediate Similarity NPC477283
0.7778 Intermediate Similarity NPC476726
0.7778 Intermediate Similarity NPC328737
0.7767 Intermediate Similarity NPC206878
0.7767 Intermediate Similarity NPC113500
0.7767 Intermediate Similarity NPC3538
0.7767 Intermediate Similarity NPC477224
0.7757 Intermediate Similarity NPC114700
0.7757 Intermediate Similarity NPC310031
0.7757 Intermediate Similarity NPC80191
0.7757 Intermediate Similarity NPC470029
0.7757 Intermediate Similarity NPC134967
0.7757 Intermediate Similarity NPC310138
0.7755 Intermediate Similarity NPC473299
0.7755 Intermediate Similarity NPC18953
0.7755 Intermediate Similarity NPC227260
0.7748 Intermediate Similarity NPC98633
0.7745 Intermediate Similarity NPC149966
0.7745 Intermediate Similarity NPC5632
0.7736 Intermediate Similarity NPC108371
0.7732 Intermediate Similarity NPC100366
0.7732 Intermediate Similarity NPC311642
0.7732 Intermediate Similarity NPC154043
0.7732 Intermediate Similarity NPC60018
0.7732 Intermediate Similarity NPC202688
0.7732 Intermediate Similarity NPC317066
0.7732 Intermediate Similarity NPC477286
0.7732 Intermediate Similarity NPC164289
0.7732 Intermediate Similarity NPC242771
0.7732 Intermediate Similarity NPC286719
0.7727 Intermediate Similarity NPC472079
0.7723 Intermediate Similarity NPC200580
0.7723 Intermediate Similarity NPC228059
0.7723 Intermediate Similarity NPC56962
0.7723 Intermediate Similarity NPC24705
0.7714 Intermediate Similarity NPC470632
0.7705 Intermediate Similarity NPC42206
0.77 Intermediate Similarity NPC5943
0.77 Intermediate Similarity NPC62202
0.77 Intermediate Similarity NPC45833
0.77 Intermediate Similarity NPC263802
0.77 Intermediate Similarity NPC213658
0.77 Intermediate Similarity NPC110365
0.7699 Intermediate Similarity NPC285086
0.7692 Intermediate Similarity NPC62407
0.7692 Intermediate Similarity NPC287354
0.7692 Intermediate Similarity NPC57964
0.7692 Intermediate Similarity NPC470031
0.7692 Intermediate Similarity NPC17336
0.7692 Intermediate Similarity NPC94582
0.7685 Intermediate Similarity NPC97260
0.7685 Intermediate Similarity NPC476837
0.7685 Intermediate Similarity NPC139181
0.7679 Intermediate Similarity NPC272242
0.767 Intermediate Similarity NPC167644
0.767 Intermediate Similarity NPC311246
0.7664 Intermediate Similarity NPC477225
0.7664 Intermediate Similarity NPC259654
0.7664 Intermediate Similarity NPC298266
0.7653 Intermediate Similarity NPC470070
0.7653 Intermediate Similarity NPC259173
0.7647 Intermediate Similarity NPC473542
0.7636 Intermediate Similarity NPC176756
0.7636 Intermediate Similarity NPC126753
0.7629 Intermediate Similarity NPC472229
0.7629 Intermediate Similarity NPC190940
0.7629 Intermediate Similarity NPC472230
0.7624 Intermediate Similarity NPC470872
0.7624 Intermediate Similarity NPC56777
0.7624 Intermediate Similarity NPC201607

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC100078 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
0.8113 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.783 Intermediate Similarity NPD1700 Approved
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7455 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD6116 Phase 1
0.7347 Intermediate Similarity NPD6928 Phase 2
0.7333 Intermediate Similarity NPD8171 Discontinued
0.7295 Intermediate Similarity NPD7507 Approved
0.7292 Intermediate Similarity NPD6117 Approved
0.7236 Intermediate Similarity NPD7078 Approved
0.7213 Intermediate Similarity NPD7492 Approved
0.7177 Intermediate Similarity NPD7736 Approved
0.7167 Intermediate Similarity NPD6054 Approved
0.7167 Intermediate Similarity NPD6059 Approved
0.7154 Intermediate Similarity NPD6616 Approved
0.712 Intermediate Similarity NPD7319 Approved
0.7097 Intermediate Similarity NPD8293 Discontinued
0.7094 Intermediate Similarity NPD8133 Approved
0.7083 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD6370 Approved
0.701 Intermediate Similarity NPD3702 Approved
0.701 Intermediate Similarity NPD3703 Phase 2
0.6967 Remote Similarity NPD6015 Approved
0.6967 Remote Similarity NPD6016 Approved
0.6957 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6917 Remote Similarity NPD6009 Approved
0.6911 Remote Similarity NPD5988 Approved
0.6897 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6882 Approved
0.6833 Remote Similarity NPD6940 Discontinued
0.681 Remote Similarity NPD7320 Approved
0.6807 Remote Similarity NPD4632 Approved
0.6803 Remote Similarity NPD7516 Approved
0.6783 Remote Similarity NPD5739 Approved
0.6783 Remote Similarity NPD6675 Approved
0.6783 Remote Similarity NPD6008 Approved
0.6783 Remote Similarity NPD7128 Approved
0.6783 Remote Similarity NPD6402 Approved
0.6777 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6759 Remote Similarity NPD8035 Phase 2
0.6759 Remote Similarity NPD8034 Phase 2
0.6752 Remote Similarity NPD6373 Approved
0.6752 Remote Similarity NPD6372 Approved
0.6748 Remote Similarity NPD6319 Approved
0.6724 Remote Similarity NPD6412 Phase 2
0.6723 Remote Similarity NPD8297 Approved
0.6721 Remote Similarity NPD7327 Approved
0.6721 Remote Similarity NPD7328 Approved
0.6701 Remote Similarity NPD5777 Approved
0.6701 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6701 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6899 Approved
0.6667 Remote Similarity NPD6881 Approved
0.6641 Remote Similarity NPD6033 Approved
0.6639 Remote Similarity NPD6649 Approved
0.6639 Remote Similarity NPD6650 Approved
0.6613 Remote Similarity NPD8377 Approved
0.6613 Remote Similarity NPD8294 Approved
0.6602 Remote Similarity NPD1779 Approved
0.6602 Remote Similarity NPD1780 Approved
0.6598 Remote Similarity NPD4245 Approved
0.6598 Remote Similarity NPD4244 Approved
0.6581 Remote Similarity NPD5697 Approved
0.6581 Remote Similarity NPD5701 Approved
0.656 Remote Similarity NPD8335 Approved
0.656 Remote Similarity NPD8033 Approved
0.656 Remote Similarity NPD8379 Approved
0.656 Remote Similarity NPD8378 Approved
0.656 Remote Similarity NPD8296 Approved
0.656 Remote Similarity NPD8380 Approved
0.6555 Remote Similarity NPD7102 Approved
0.6555 Remote Similarity NPD7290 Approved
0.6555 Remote Similarity NPD6883 Approved
0.6509 Remote Similarity NPD7520 Clinical (unspecified phase)
0.65 Remote Similarity NPD6869 Approved
0.65 Remote Similarity NPD8130 Phase 1
0.65 Remote Similarity NPD6847 Approved
0.65 Remote Similarity NPD6617 Approved
0.6495 Remote Similarity NPD3698 Phase 2
0.6495 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6495 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6476 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6476 Remote Similarity NPD3669 Approved
0.6471 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6013 Approved
0.6471 Remote Similarity NPD6012 Approved
0.6471 Remote Similarity NPD6014 Approved
0.6457 Remote Similarity NPD8328 Phase 3
0.6457 Remote Similarity NPD7604 Phase 2
0.6429 Remote Similarity NPD5983 Phase 2
0.6429 Remote Similarity NPD7991 Discontinued
0.6404 Remote Similarity NPD7638 Approved
0.6392 Remote Similarity NPD5360 Phase 3
0.6392 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6387 Remote Similarity NPD6011 Approved
0.6364 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6081 Approved
0.6357 Remote Similarity NPD6336 Discontinued
0.6348 Remote Similarity NPD7639 Approved
0.6348 Remote Similarity NPD7640 Approved
0.6328 Remote Similarity NPD6067 Discontinued
0.6316 Remote Similarity NPD4755 Approved
0.6299 Remote Similarity NPD6921 Approved
0.6281 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6281 Remote Similarity NPD4634 Approved
0.6263 Remote Similarity NPD4789 Approved
0.6263 Remote Similarity NPD7532 Clinical (unspecified phase)
0.625 Remote Similarity NPD6399 Phase 3
0.625 Remote Similarity NPD6686 Approved
0.6239 Remote Similarity NPD7632 Discontinued
0.6207 Remote Similarity NPD5286 Approved
0.6207 Remote Similarity NPD4700 Approved
0.6207 Remote Similarity NPD8418 Phase 2
0.6207 Remote Similarity NPD4696 Approved
0.6207 Remote Similarity NPD5285 Approved
0.6186 Remote Similarity NPD4224 Phase 2
0.6174 Remote Similarity NPD6084 Phase 2
0.6174 Remote Similarity NPD6083 Phase 2
0.6172 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6172 Remote Similarity NPD7503 Approved
0.616 Remote Similarity NPD6274 Approved
0.6154 Remote Similarity NPD4238 Approved
0.6154 Remote Similarity NPD4802 Phase 2
0.6142 Remote Similarity NPD7100 Approved
0.6142 Remote Similarity NPD7101 Approved
0.614 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7115 Discovery
0.6102 Remote Similarity NPD5224 Approved
0.6102 Remote Similarity NPD5211 Phase 2
0.6102 Remote Similarity NPD5225 Approved
0.6102 Remote Similarity NPD4633 Approved
0.6102 Remote Similarity NPD5226 Approved
0.61 Remote Similarity NPD4787 Phase 1
0.6082 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6063 Remote Similarity NPD6335 Approved
0.6061 Remote Similarity NPD229 Approved
0.605 Remote Similarity NPD5174 Approved
0.605 Remote Similarity NPD5175 Approved
0.6048 Remote Similarity NPD6053 Discontinued
0.6047 Remote Similarity NPD6908 Approved
0.6047 Remote Similarity NPD6909 Approved
0.604 Remote Similarity NPD4758 Discontinued
0.6033 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6019 Remote Similarity NPD4788 Approved
0.6017 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD5364 Discontinued
0.6 Remote Similarity NPD3671 Phase 1
0.6 Remote Similarity NPD5141 Approved
0.5984 Remote Similarity NPD6317 Approved
0.5983 Remote Similarity NPD5696 Approved
0.5982 Remote Similarity NPD5328 Approved
0.5965 Remote Similarity NPD4202 Approved
0.595 Remote Similarity NPD4768 Approved
0.595 Remote Similarity NPD4767 Approved
0.5938 Remote Similarity NPD6314 Approved
0.5938 Remote Similarity NPD6313 Approved
0.5926 Remote Similarity NPD5956 Approved
0.5923 Remote Similarity NPD8515 Approved
0.5923 Remote Similarity NPD8516 Approved
0.5923 Remote Similarity NPD8517 Approved
0.5923 Remote Similarity NPD8513 Phase 3
0.5922 Remote Similarity NPD1811 Approved
0.5922 Remote Similarity NPD1810 Approved
0.5917 Remote Similarity NPD4754 Approved
0.5897 Remote Similarity NPD7902 Approved
0.5877 Remote Similarity NPD6079 Approved
0.5862 Remote Similarity NPD5695 Phase 3
0.5854 Remote Similarity NPD5128 Approved
0.5854 Remote Similarity NPD4730 Approved
0.5854 Remote Similarity NPD4729 Approved
0.5833 Remote Similarity NPD8083 Approved
0.5833 Remote Similarity NPD8085 Approved
0.5833 Remote Similarity NPD8139 Approved
0.5833 Remote Similarity NPD8086 Approved
0.5833 Remote Similarity NPD8138 Approved
0.5833 Remote Similarity NPD8082 Approved
0.5833 Remote Similarity NPD8084 Approved
0.5816 Remote Similarity NPD371 Approved
0.5812 Remote Similarity NPD4697 Phase 3
0.5785 Remote Similarity NPD8276 Approved
0.5785 Remote Similarity NPD8275 Approved
0.5776 Remote Similarity NPD6001 Approved
0.5776 Remote Similarity NPD7748 Approved
0.576 Remote Similarity NPD5250 Approved
0.576 Remote Similarity NPD5249 Phase 3
0.576 Remote Similarity NPD5248 Approved
0.576 Remote Similarity NPD5247 Approved
0.576 Remote Similarity NPD5251 Approved
0.5758 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5752 Remote Similarity NPD6903 Approved
0.5752 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5741 Remote Similarity NPD7525 Registered
0.5739 Remote Similarity NPD7515 Phase 2
0.5738 Remote Similarity NPD8081 Approved
0.5729 Remote Similarity NPD3198 Approved

Structure

External Identifiers

PubChem CID   11397709
ChEMBL   CHEMBL450533
ZINC  

Physicochemical Properties

Molecular Weight:  490.29
ALogP:  -0.4896
MLogP:  3.77
XLogP:  3.399
# Rotatable Bonds:  8
Polar Surface Area:  105.45
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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