Natural Product: NPC213528

Natural Product ID:  NPC213528
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H44O7
Standard InCHIKey:  FBXCZFKRVKDTMI-VSHMDOCLSA-N
Standard InCHI:  InChI=1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1CC[C@]2([C@H](C1)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)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 16413186
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20 ug/ml 26225905
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20 ug/ml 18077363

  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 NPC213528 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 NPC244969
0.9792 High Similarity NPC100078
0.9691 High Similarity NPC166079
0.9691 High Similarity NPC306776
0.8958 High Similarity NPC21897
0.8866 High Similarity NPC476728
0.875 High Similarity NPC256104
0.875 High Similarity NPC182740
0.875 High Similarity NPC472232
0.875 High Similarity NPC472231
0.875 High Similarity NPC211845
0.875 High Similarity NPC122083
0.8692 High Similarity NPC475490
0.8687 High Similarity NPC292775
0.8673 High Similarity NPC475785
0.8673 High Similarity NPC116683
0.8673 High Similarity NPC475765
0.8646 High Similarity NPC474065
0.8646 High Similarity NPC475878
0.8598 High Similarity NPC79193
0.8586 High Similarity NPC471241
0.8557 High Similarity NPC161035
0.8515 High Similarity NPC178853
0.8469 Intermediate Similarity NPC470424
0.8447 Intermediate Similarity NPC473701
0.8447 Intermediate Similarity NPC473526
0.8421 Intermediate Similarity NPC210658
0.8421 Intermediate Similarity NPC161928
0.84 Intermediate Similarity NPC472273
0.8384 Intermediate Similarity NPC305808
0.8367 Intermediate Similarity NPC476189
0.8367 Intermediate Similarity NPC472238
0.8367 Intermediate Similarity NPC472237
0.8367 Intermediate Similarity NPC35164
0.8333 Intermediate Similarity NPC128475
0.8333 Intermediate Similarity NPC97002
0.8317 Intermediate Similarity NPC472144
0.8316 Intermediate Similarity NPC472272
0.8252 Intermediate Similarity NPC470172
0.8247 Intermediate Similarity NPC472233
0.8247 Intermediate Similarity NPC472234
0.8218 Intermediate Similarity NPC472145
0.82 Intermediate Similarity NPC215570
0.819 Intermediate Similarity NPC215408
0.8173 Intermediate Similarity NPC471253
0.8173 Intermediate Similarity NPC473406
0.8163 Intermediate Similarity NPC77756
0.8163 Intermediate Similarity NPC470114
0.8148 Intermediate Similarity NPC473062
0.8148 Intermediate Similarity NPC469824
0.8144 Intermediate Similarity NPC476435
0.8144 Intermediate Similarity NPC471221
0.8137 Intermediate Similarity NPC211087
0.8125 Intermediate Similarity NPC80700
0.8119 Intermediate Similarity NPC156377
0.8119 Intermediate Similarity NPC193785
0.8119 Intermediate Similarity NPC145553
0.8113 Intermediate Similarity NPC203974
0.8108 Intermediate Similarity NPC179429
0.81 Intermediate Similarity NPC477495
0.81 Intermediate Similarity NPC470423
0.8095 Intermediate Similarity NPC88469
0.8091 Intermediate Similarity NPC470116
0.8091 Intermediate Similarity NPC470115
0.8085 Intermediate Similarity NPC470611
0.8081 Intermediate Similarity NPC52756
0.8073 Intermediate Similarity NPC477489
0.8061 Intermediate Similarity NPC61688
0.8037 Intermediate Similarity NPC202898
0.8037 Intermediate Similarity NPC92890
0.8037 Intermediate Similarity NPC475319
0.8 Intermediate Similarity NPC34562
0.8 Intermediate Similarity NPC107385
0.7981 Intermediate Similarity NPC477172
0.7979 Intermediate Similarity NPC58631
0.7963 Intermediate Similarity NPC92297
0.7963 Intermediate Similarity NPC236753
0.7963 Intermediate Similarity NPC227879
0.7963 Intermediate Similarity NPC94086
0.7963 Intermediate Similarity NPC233433
0.7963 Intermediate Similarity NPC208333
0.7963 Intermediate Similarity NPC273002
0.7963 Intermediate Similarity NPC220836
0.7963 Intermediate Similarity NPC473817
0.7963 Intermediate Similarity NPC228190
0.7961 Intermediate Similarity NPC253995
0.7959 Intermediate Similarity NPC221993
0.7959 Intermediate Similarity NPC33398
0.7941 Intermediate Similarity NPC235109
0.7938 Intermediate Similarity NPC155531
0.7938 Intermediate Similarity NPC215968
0.7925 Intermediate Similarity NPC327093
0.7925 Intermediate Similarity NPC470167
0.7917 Intermediate Similarity NPC291310
0.7917 Intermediate Similarity NPC473299
0.7905 Intermediate Similarity NPC471254
0.79 Intermediate Similarity NPC473066
0.789 Intermediate Similarity NPC98633
0.7885 Intermediate Similarity NPC41843
0.7885 Intermediate Similarity NPC20028
0.7885 Intermediate Similarity NPC108371
0.7885 Intermediate Similarity NPC470030
0.7879 Intermediate Similarity NPC200580
0.787 Intermediate Similarity NPC469826
0.7864 Intermediate Similarity NPC266417
0.7857 Intermediate Similarity NPC239938
0.7843 Intermediate Similarity NPC62407
0.7843 Intermediate Similarity NPC82633
0.7843 Intermediate Similarity NPC470031
0.7843 Intermediate Similarity NPC287354
0.7838 Intermediate Similarity NPC102619
0.7838 Intermediate Similarity NPC285086
0.7835 Intermediate Similarity NPC266651
0.7812 Intermediate Similarity NPC477285
0.7812 Intermediate Similarity NPC111582
0.781 Intermediate Similarity NPC475574
0.781 Intermediate Similarity NPC472081
0.781 Intermediate Similarity NPC476512
0.781 Intermediate Similarity NPC108227
0.78 Intermediate Similarity NPC185529
0.78 Intermediate Similarity NPC472146
0.78 Intermediate Similarity NPC50443
0.78 Intermediate Similarity NPC18536
0.7789 Intermediate Similarity NPC472229
0.7789 Intermediate Similarity NPC472230
0.7767 Intermediate Similarity NPC163685
0.7767 Intermediate Similarity NPC203434
0.7767 Intermediate Similarity NPC238796
0.7767 Intermediate Similarity NPC237071
0.7766 Intermediate Similarity NPC201276
0.7766 Intermediate Similarity NPC476176
0.7766 Intermediate Similarity NPC80891
0.7757 Intermediate Similarity NPC472228
0.7757 Intermediate Similarity NPC472227
0.7757 Intermediate Similarity NPC328737
0.7755 Intermediate Similarity NPC92139
0.7755 Intermediate Similarity NPC474448
0.7755 Intermediate Similarity NPC476727
0.7755 Intermediate Similarity NPC477283
0.7755 Intermediate Similarity NPC476726
0.7748 Intermediate Similarity NPC477492
0.7745 Intermediate Similarity NPC206878
0.7736 Intermediate Similarity NPC310031
0.7736 Intermediate Similarity NPC114700
0.7736 Intermediate Similarity NPC80191
0.7736 Intermediate Similarity NPC470029
0.7736 Intermediate Similarity NPC310138
0.7736 Intermediate Similarity NPC134967
0.7732 Intermediate Similarity NPC65133
0.7732 Intermediate Similarity NPC18953
0.7732 Intermediate Similarity NPC471044
0.7732 Intermediate Similarity NPC473336
0.7732 Intermediate Similarity NPC477434
0.7723 Intermediate Similarity NPC59006
0.7708 Intermediate Similarity NPC317066
0.7708 Intermediate Similarity NPC121121
0.7708 Intermediate Similarity NPC164289
0.7708 Intermediate Similarity NPC286719
0.7708 Intermediate Similarity NPC296734
0.7708 Intermediate Similarity NPC477286
0.7708 Intermediate Similarity NPC100366
0.7708 Intermediate Similarity NPC242771
0.7708 Intermediate Similarity NPC311642
0.7706 Intermediate Similarity NPC472079
0.77 Intermediate Similarity NPC24705
0.77 Intermediate Similarity NPC471459
0.77 Intermediate Similarity NPC67653
0.77 Intermediate Similarity NPC228059
0.77 Intermediate Similarity NPC56962
0.77 Intermediate Similarity NPC20822
0.7692 Intermediate Similarity NPC253586
0.7692 Intermediate Similarity NPC470632
0.7684 Intermediate Similarity NPC134227
0.7664 Intermediate Similarity NPC97260
0.7664 Intermediate Similarity NPC476837
0.7664 Intermediate Similarity NPC139181
0.766 Intermediate Similarity NPC34046
0.766 Intermediate Similarity NPC471045
0.766 Intermediate Similarity NPC324700
0.766 Intermediate Similarity NPC224802
0.766 Intermediate Similarity NPC80089
0.766 Intermediate Similarity NPC171426
0.7658 Intermediate Similarity NPC471251
0.7658 Intermediate Similarity NPC272242
0.7653 Intermediate Similarity NPC232044
0.7653 Intermediate Similarity NPC473350
0.7653 Intermediate Similarity NPC478111
0.7653 Intermediate Similarity NPC273290
0.7647 Intermediate Similarity NPC167644
0.7647 Intermediate Similarity NPC475307
0.7647 Intermediate Similarity NPC311246
0.7642 Intermediate Similarity NPC121218
0.7642 Intermediate Similarity NPC253886
0.7636 Intermediate Similarity NPC471250
0.7629 Intermediate Similarity NPC259173
0.7629 Intermediate Similarity NPC15091
0.7629 Intermediate Similarity NPC327451
0.7629 Intermediate Similarity NPC470070
0.7624 Intermediate Similarity NPC473542
0.7615 Intermediate Similarity NPC176756

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC213528 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
0.8095 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.781 Intermediate Similarity NPD1700 Approved
0.766 Intermediate Similarity NPD6697 Approved
0.766 Intermediate Similarity NPD6114 Approved
0.766 Intermediate Similarity NPD6118 Approved
0.766 Intermediate Similarity NPD6115 Approved
0.7553 Intermediate Similarity NPD6116 Phase 1
0.75 Intermediate Similarity NPD6928 Phase 2
0.7447 Intermediate Similarity NPD6117 Approved
0.7431 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD7078 Approved
0.7333 Intermediate Similarity NPD7492 Approved
0.7308 Intermediate Similarity NPD8171 Discontinued
0.7295 Intermediate Similarity NPD7736 Approved
0.7288 Intermediate Similarity NPD6054 Approved
0.7288 Intermediate Similarity NPD6059 Approved
0.7273 Intermediate Similarity NPD7507 Approved
0.7273 Intermediate Similarity NPD6616 Approved
0.7234 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD8293 Discontinued
0.7167 Intermediate Similarity NPD6370 Approved
0.7158 Intermediate Similarity NPD3703 Phase 2
0.7158 Intermediate Similarity NPD3702 Approved
0.7097 Intermediate Similarity NPD7319 Approved
0.7083 Intermediate Similarity NPD6016 Approved
0.7083 Intermediate Similarity NPD6015 Approved
0.7069 Intermediate Similarity NPD8133 Approved
0.7034 Intermediate Similarity NPD6009 Approved
0.7025 Intermediate Similarity NPD5988 Approved
0.6983 Remote Similarity NPD6882 Approved
0.693 Remote Similarity NPD7320 Approved
0.6903 Remote Similarity NPD7128 Approved
0.6903 Remote Similarity NPD6675 Approved
0.6903 Remote Similarity NPD6402 Approved
0.6903 Remote Similarity NPD6008 Approved
0.6903 Remote Similarity NPD5739 Approved
0.6887 Remote Similarity NPD8034 Phase 2
0.6887 Remote Similarity NPD8035 Phase 2
0.687 Remote Similarity NPD6373 Approved
0.687 Remote Similarity NPD6372 Approved
0.6842 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5777 Approved
0.6838 Remote Similarity NPD8297 Approved
0.6807 Remote Similarity NPD6940 Discontinued
0.6783 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6783 Remote Similarity NPD6899 Approved
0.6783 Remote Similarity NPD6881 Approved
0.678 Remote Similarity NPD4632 Approved
0.6752 Remote Similarity NPD6649 Approved
0.6752 Remote Similarity NPD6650 Approved
0.675 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6033 Approved
0.6737 Remote Similarity NPD4244 Approved
0.6737 Remote Similarity NPD4245 Approved
0.6733 Remote Similarity NPD1780 Approved
0.6733 Remote Similarity NPD1779 Approved
0.6724 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6721 Remote Similarity NPD6319 Approved
0.6696 Remote Similarity NPD6412 Phase 2
0.6696 Remote Similarity NPD5701 Approved
0.6696 Remote Similarity NPD5697 Approved
0.6694 Remote Similarity NPD7327 Approved
0.6694 Remote Similarity NPD7328 Approved
0.6667 Remote Similarity NPD6883 Approved
0.6667 Remote Similarity NPD7102 Approved
0.6667 Remote Similarity NPD7290 Approved
0.6639 Remote Similarity NPD7516 Approved
0.6635 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6632 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6632 Remote Similarity NPD3698 Phase 2
0.6632 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6632 Remote Similarity NPD4267 Clinical (unspecified phase)
0.661 Remote Similarity NPD6617 Approved
0.661 Remote Similarity NPD6869 Approved
0.661 Remote Similarity NPD8130 Phase 1
0.661 Remote Similarity NPD6847 Approved
0.6602 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6602 Remote Similarity NPD3669 Approved
0.6585 Remote Similarity NPD8377 Approved
0.6585 Remote Similarity NPD8294 Approved
0.6581 Remote Similarity NPD6013 Approved
0.6581 Remote Similarity NPD6014 Approved
0.6581 Remote Similarity NPD6012 Approved
0.656 Remote Similarity NPD7604 Phase 2
0.6545 Remote Similarity NPD7991 Discontinued
0.6532 Remote Similarity NPD5983 Phase 2
0.6532 Remote Similarity NPD8033 Approved
0.6532 Remote Similarity NPD8378 Approved
0.6532 Remote Similarity NPD8335 Approved
0.6532 Remote Similarity NPD8380 Approved
0.6532 Remote Similarity NPD8379 Approved
0.6532 Remote Similarity NPD8296 Approved
0.6526 Remote Similarity NPD5360 Phase 3
0.6526 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6518 Remote Similarity NPD7638 Approved
0.6496 Remote Similarity NPD6011 Approved
0.6495 Remote Similarity NPD6081 Approved
0.6471 Remote Similarity NPD6401 Clinical (unspecified phase)
0.646 Remote Similarity NPD7640 Approved
0.646 Remote Similarity NPD7639 Approved
0.6457 Remote Similarity NPD6336 Discontinued
0.6429 Remote Similarity NPD8328 Phase 3
0.6429 Remote Similarity NPD6067 Discontinued
0.6429 Remote Similarity NPD4755 Approved
0.6392 Remote Similarity NPD4789 Approved
0.6364 Remote Similarity NPD6399 Phase 3
0.6348 Remote Similarity NPD7632 Discontinued
0.6316 Remote Similarity NPD4700 Approved
0.6316 Remote Similarity NPD8418 Phase 2
0.6316 Remote Similarity NPD5286 Approved
0.6316 Remote Similarity NPD4696 Approved
0.6316 Remote Similarity NPD5285 Approved
0.6316 Remote Similarity NPD4224 Phase 2
0.6303 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6283 Remote Similarity NPD6084 Phase 2
0.6283 Remote Similarity NPD6083 Phase 2
0.6275 Remote Similarity NPD4802 Phase 2
0.6275 Remote Similarity NPD4238 Approved
0.627 Remote Similarity NPD6291 Clinical (unspecified phase)
0.626 Remote Similarity NPD6274 Approved
0.625 Remote Similarity NPD5955 Clinical (unspecified phase)
0.625 Remote Similarity NPD6356 Clinical (unspecified phase)
0.625 Remote Similarity NPD4634 Approved
0.624 Remote Similarity NPD7100 Approved
0.624 Remote Similarity NPD7101 Approved
0.6224 Remote Similarity NPD4787 Phase 1
0.6218 Remote Similarity NPD6686 Approved
0.6211 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6207 Remote Similarity NPD5211 Phase 2
0.6207 Remote Similarity NPD5225 Approved
0.6207 Remote Similarity NPD4633 Approved
0.6207 Remote Similarity NPD5226 Approved
0.6207 Remote Similarity NPD5224 Approved
0.6186 Remote Similarity NPD229 Approved
0.6162 Remote Similarity NPD4758 Discontinued
0.616 Remote Similarity NPD6335 Approved
0.6154 Remote Similarity NPD5174 Approved
0.6154 Remote Similarity NPD5175 Approved
0.6148 Remote Similarity NPD6053 Discontinued
0.6142 Remote Similarity NPD6908 Approved
0.6142 Remote Similarity NPD6921 Approved
0.6142 Remote Similarity NPD6909 Approved
0.6142 Remote Similarity NPD7503 Approved
0.6132 Remote Similarity NPD4788 Approved
0.6121 Remote Similarity NPD5223 Approved
0.6117 Remote Similarity NPD3671 Phase 1
0.6117 Remote Similarity NPD5364 Discontinued
0.6102 Remote Similarity NPD5141 Approved
0.6091 Remote Similarity NPD5328 Approved
0.6087 Remote Similarity NPD5696 Approved
0.608 Remote Similarity NPD7115 Discovery
0.608 Remote Similarity NPD6317 Approved
0.6071 Remote Similarity NPD4202 Approved
0.6061 Remote Similarity NPD7532 Clinical (unspecified phase)
0.605 Remote Similarity NPD4768 Approved
0.605 Remote Similarity NPD4767 Approved
0.604 Remote Similarity NPD1811 Approved
0.604 Remote Similarity NPD1810 Approved
0.6032 Remote Similarity NPD6314 Approved
0.6032 Remote Similarity NPD6313 Approved
0.6017 Remote Similarity NPD4754 Approved
0.6015 Remote Similarity NPD5956 Approved
0.6 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6 Remote Similarity NPD7902 Approved
0.5982 Remote Similarity NPD6079 Approved
0.5965 Remote Similarity NPD5695 Phase 3
0.595 Remote Similarity NPD4729 Approved
0.595 Remote Similarity NPD5128 Approved
0.595 Remote Similarity NPD4730 Approved
0.5913 Remote Similarity NPD4697 Phase 3
0.5891 Remote Similarity NPD8515 Approved
0.5891 Remote Similarity NPD8513 Phase 3
0.5891 Remote Similarity NPD8517 Approved
0.5891 Remote Similarity NPD8516 Approved
0.5877 Remote Similarity NPD7748 Approved
0.5877 Remote Similarity NPD6001 Approved
0.5876 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5856 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5856 Remote Similarity NPD6903 Approved
0.5854 Remote Similarity NPD5247 Approved
0.5854 Remote Similarity NPD5251 Approved
0.5854 Remote Similarity NPD5250 Approved
0.5854 Remote Similarity NPD5249 Phase 3
0.5854 Remote Similarity NPD5248 Approved
0.5851 Remote Similarity NPD3198 Approved
0.5849 Remote Similarity NPD7525 Registered
0.5841 Remote Similarity NPD7515 Phase 2
0.5818 Remote Similarity NPD6684 Approved
0.5818 Remote Similarity NPD3618 Phase 1
0.5818 Remote Similarity NPD7334 Approved
0.5818 Remote Similarity NPD7146 Approved
0.5818 Remote Similarity NPD5330 Approved
0.5818 Remote Similarity NPD7521 Approved
0.5818 Remote Similarity NPD6409 Approved
0.5806 Remote Similarity NPD5216 Approved
0.5806 Remote Similarity NPD5217 Approved
0.5806 Remote Similarity NPD5215 Approved
0.5804 Remote Similarity NPD4753 Phase 2

Structure

External Identifiers

PubChem CID   44584015
ChEMBL   CHEMBL367576
ZINC  

Physicochemical Properties

Molecular Weight:  516.31
ALogP:  0.1122
MLogP:  3.99
XLogP:  4.74
# Rotatable Bonds:  9
Polar Surface Area:  91.29
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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