Natural Product: NPC145553

Natural Product ID:  NPC145553
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H46O8
Standard InCHIKey:  SBALVZHPIZMVRG-HWHIOWPPSA-N
Standard InCHI:  InChI=1S/C32H46O8/c1-15-12-32(40-28(15,4)5)30(7)26-22(38-32)11-20-19-9-8-18-10-21(35-16(2)33)23(36-17(3)34)13-29(18,6)25(19)24-14-31(20,26)27(37-24)39-30/h15,18-27H,8-14H2,1-7H3/t15-,18-,19-,20-,21-,22-,23+,24-,25+,26+,27+,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]2O[C@H]3[C@]4(C2)[C@H]1C[C@H]1[C@@H]4[C@](O3)(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
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20 ug/ml 8411013
NPT65 Cell Line HepG2 Homo sapiens IC50 > 20 ug/ml Open TG-GATES in vivo data: Organ Weight
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20 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 NPC145553 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
0.9663 High Similarity NPC35164
0.9355 High Similarity NPC292775
0.9032 High Similarity NPC21897
0.8617 High Similarity NPC122083
0.8617 High Similarity NPC211845
0.8617 High Similarity NPC256104
0.8617 High Similarity NPC182740
0.8416 Intermediate Similarity NPC306776
0.8333 Intermediate Similarity NPC477284
0.8315 Intermediate Similarity NPC471216
0.8315 Intermediate Similarity NPC471217
0.8298 Intermediate Similarity NPC20822
0.8235 Intermediate Similarity NPC166079
0.8222 Intermediate Similarity NPC71541
0.8202 Intermediate Similarity NPC477287
0.82 Intermediate Similarity NPC108227
0.82 Intermediate Similarity NPC472081
0.82 Intermediate Similarity NPC475574
0.82 Intermediate Similarity NPC476512
0.8191 Intermediate Similarity NPC128475
0.8172 Intermediate Similarity NPC474008
0.8163 Intermediate Similarity NPC203434
0.8163 Intermediate Similarity NPC238796
0.8163 Intermediate Similarity NPC237071
0.8144 Intermediate Similarity NPC113500
0.8144 Intermediate Similarity NPC3538
0.8144 Intermediate Similarity NPC477224
0.8137 Intermediate Similarity NPC100078
0.8125 Intermediate Similarity NPC149966
0.8125 Intermediate Similarity NPC5632
0.8119 Intermediate Similarity NPC114700
0.8119 Intermediate Similarity NPC244969
0.8119 Intermediate Similarity NPC213528
0.8119 Intermediate Similarity NPC470029
0.8119 Intermediate Similarity NPC134967
0.8119 Intermediate Similarity NPC310138
0.81 Intermediate Similarity NPC470030
0.8085 Intermediate Similarity NPC161928
0.8085 Intermediate Similarity NPC210658
0.8061 Intermediate Similarity NPC94582
0.8061 Intermediate Similarity NPC57964
0.8041 Intermediate Similarity NPC167644
0.8041 Intermediate Similarity NPC311246
0.8039 Intermediate Similarity NPC97260
0.8039 Intermediate Similarity NPC476837
0.8039 Intermediate Similarity NPC139181
0.8021 Intermediate Similarity NPC473542
0.802 Intermediate Similarity NPC477225
0.8 Intermediate Similarity NPC470872
0.798 Intermediate Similarity NPC296936
0.798 Intermediate Similarity NPC156377
0.7979 Intermediate Similarity NPC477283
0.7959 Intermediate Similarity NPC191915
0.7959 Intermediate Similarity NPC252253
0.7959 Intermediate Similarity NPC151214
0.7959 Intermediate Similarity NPC45959
0.7959 Intermediate Similarity NPC175
0.7938 Intermediate Similarity NPC293609
0.7938 Intermediate Similarity NPC473066
0.7917 Intermediate Similarity NPC82955
0.7917 Intermediate Similarity NPC473472
0.7912 Intermediate Similarity NPC475456
0.79 Intermediate Similarity NPC477223
0.79 Intermediate Similarity NPC470591
0.79 Intermediate Similarity NPC477222
0.7879 Intermediate Similarity NPC473064
0.7879 Intermediate Similarity NPC473067
0.7879 Intermediate Similarity NPC473065
0.7857 Intermediate Similarity NPC277774
0.7857 Intermediate Similarity NPC88962
0.7857 Intermediate Similarity NPC149400
0.7857 Intermediate Similarity NPC144790
0.7843 Intermediate Similarity NPC476838
0.7843 Intermediate Similarity NPC476839
0.7835 Intermediate Similarity NPC279329
0.7835 Intermediate Similarity NPC223143
0.7822 Intermediate Similarity NPC473638
0.7812 Intermediate Similarity NPC281004
0.78 Intermediate Similarity NPC476510
0.78 Intermediate Similarity NPC252056
0.78 Intermediate Similarity NPC142264
0.78 Intermediate Similarity NPC304011
0.78 Intermediate Similarity NPC121453
0.78 Intermediate Similarity NPC139271
0.7789 Intermediate Similarity NPC155531
0.7789 Intermediate Similarity NPC215968
0.7778 Intermediate Similarity NPC294686
0.7778 Intermediate Similarity NPC473851
0.7778 Intermediate Similarity NPC475436
0.7778 Intermediate Similarity NPC291547
0.7778 Intermediate Similarity NPC312678
0.7778 Intermediate Similarity NPC473774
0.7778 Intermediate Similarity NPC24960
0.7778 Intermediate Similarity NPC174024
0.7778 Intermediate Similarity NPC131693
0.7778 Intermediate Similarity NPC253268
0.7778 Intermediate Similarity NPC179859
0.7778 Intermediate Similarity NPC222731
0.7766 Intermediate Similarity NPC18953
0.7755 Intermediate Similarity NPC229801
0.7755 Intermediate Similarity NPC307167
0.7755 Intermediate Similarity NPC36372
0.7755 Intermediate Similarity NPC59006
0.7755 Intermediate Similarity NPC210759
0.7742 Intermediate Similarity NPC286719
0.7742 Intermediate Similarity NPC470611
0.7742 Intermediate Similarity NPC477286
0.7732 Intermediate Similarity NPC102725
0.7732 Intermediate Similarity NPC472234
0.7732 Intermediate Similarity NPC472233
0.7723 Intermediate Similarity NPC470028
0.7723 Intermediate Similarity NPC210157
0.7723 Intermediate Similarity NPC233649
0.7708 Intermediate Similarity NPC110365
0.7708 Intermediate Similarity NPC140446
0.7708 Intermediate Similarity NPC62202
0.7708 Intermediate Similarity NPC213658
0.7708 Intermediate Similarity NPC43912
0.7708 Intermediate Similarity NPC45833
0.77 Intermediate Similarity NPC92196
0.77 Intermediate Similarity NPC474399
0.7684 Intermediate Similarity NPC235402
0.7684 Intermediate Similarity NPC266651
0.7677 Intermediate Similarity NPC249204
0.7677 Intermediate Similarity NPC297348
0.7677 Intermediate Similarity NPC250393
0.7677 Intermediate Similarity NPC476669
0.7677 Intermediate Similarity NPC477547
0.7677 Intermediate Similarity NPC234352
0.7677 Intermediate Similarity NPC177834
0.7677 Intermediate Similarity NPC475307
0.7677 Intermediate Similarity NPC325828
0.7677 Intermediate Similarity NPC48339
0.7677 Intermediate Similarity NPC141769
0.7677 Intermediate Similarity NPC477451
0.766 Intermediate Similarity NPC111582
0.766 Intermediate Similarity NPC477285
0.7653 Intermediate Similarity NPC65550
0.7647 Intermediate Similarity NPC473518
0.7636 Intermediate Similarity NPC79193
0.7634 Intermediate Similarity NPC190940
0.7629 Intermediate Similarity NPC56777
0.7629 Intermediate Similarity NPC221993
0.7629 Intermediate Similarity NPC201607
0.7624 Intermediate Similarity NPC473601
0.7624 Intermediate Similarity NPC475765
0.7624 Intermediate Similarity NPC473287
0.7624 Intermediate Similarity NPC195297
0.7609 Intermediate Similarity NPC476176
0.7604 Intermediate Similarity NPC471410
0.7604 Intermediate Similarity NPC471411
0.76 Intermediate Similarity NPC471464
0.76 Intermediate Similarity NPC291203
0.76 Intermediate Similarity NPC217205
0.76 Intermediate Similarity NPC305418
0.76 Intermediate Similarity NPC475325
0.76 Intermediate Similarity NPC30687
0.76 Intermediate Similarity NPC309866
0.76 Intermediate Similarity NPC473503
0.76 Intermediate Similarity NPC264101
0.7576 Intermediate Similarity NPC473830
0.7576 Intermediate Similarity NPC204881
0.7576 Intermediate Similarity NPC473637
0.7576 Intermediate Similarity NPC476668
0.757 Intermediate Similarity NPC473517
0.7568 Intermediate Similarity NPC475490
0.7551 Intermediate Similarity NPC131466
0.7549 Intermediate Similarity NPC475207
0.7549 Intermediate Similarity NPC266417
0.7549 Intermediate Similarity NPC470862
0.7549 Intermediate Similarity NPC476112
0.7549 Intermediate Similarity NPC83137
0.7549 Intermediate Similarity NPC51520
0.7549 Intermediate Similarity NPC470861
0.7549 Intermediate Similarity NPC307534
0.7549 Intermediate Similarity NPC274200
0.7549 Intermediate Similarity NPC232611
0.7549 Intermediate Similarity NPC115165
0.7549 Intermediate Similarity NPC303069
0.7526 Intermediate Similarity NPC472396
0.7525 Intermediate Similarity NPC19400
0.7525 Intermediate Similarity NPC107188
0.7525 Intermediate Similarity NPC473610
0.7525 Intermediate Similarity NPC475351
0.7525 Intermediate Similarity NPC473727
0.7525 Intermediate Similarity NPC6295
0.7525 Intermediate Similarity NPC469710
0.7525 Intermediate Similarity NPC211354
0.7525 Intermediate Similarity NPC206003
0.7525 Intermediate Similarity NPC107962
0.7525 Intermediate Similarity NPC215570
0.75 Intermediate Similarity NPC290612
0.75 Intermediate Similarity NPC473726
0.75 Intermediate Similarity NPC172838
0.75 Intermediate Similarity NPC232044
0.75 Intermediate Similarity NPC477172
0.75 Intermediate Similarity NPC137004
0.75 Intermediate Similarity NPC273290
0.7476 Intermediate Similarity NPC291548
0.7476 Intermediate Similarity NPC473616

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC145553 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
0.7677 Intermediate Similarity NPD8171 Discontinued
0.729 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD6928 Phase 2
0.6923 Remote Similarity NPD7516 Approved
0.6864 Remote Similarity NPD8377 Approved
0.6864 Remote Similarity NPD8294 Approved
0.6838 Remote Similarity NPD7327 Approved
0.6838 Remote Similarity NPD7328 Approved
0.6807 Remote Similarity NPD8379 Approved
0.6807 Remote Similarity NPD8296 Approved
0.6807 Remote Similarity NPD8335 Approved
0.6807 Remote Similarity NPD8378 Approved
0.6807 Remote Similarity NPD8033 Approved
0.6807 Remote Similarity NPD8380 Approved
0.6667 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6638 Remote Similarity NPD8133 Approved
0.6545 Remote Similarity NPD1700 Approved
0.6542 Remote Similarity NPD7991 Discontinued
0.648 Remote Similarity NPD7736 Approved
0.6452 Remote Similarity NPD7507 Approved
0.6436 Remote Similarity NPD3669 Approved
0.6436 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6115 Approved
0.6429 Remote Similarity NPD6697 Approved
0.6429 Remote Similarity NPD6114 Approved
0.6429 Remote Similarity NPD6118 Approved
0.64 Remote Similarity NPD8293 Discontinued
0.6383 Remote Similarity NPD2686 Approved
0.6383 Remote Similarity NPD2687 Approved
0.6383 Remote Similarity NPD2254 Approved
0.6327 Remote Similarity NPD6116 Phase 1
0.6316 Remote Similarity NPD5777 Approved
0.6299 Remote Similarity NPD7319 Approved
0.6293 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6277 Remote Similarity NPD4267 Clinical (unspecified phase)
0.626 Remote Similarity NPD7503 Approved
0.6238 Remote Similarity NPD1780 Approved
0.6238 Remote Similarity NPD1779 Approved
0.6224 Remote Similarity NPD6117 Approved
0.621 Remote Similarity NPD6370 Approved
0.6142 Remote Similarity NPD7078 Approved
0.6116 Remote Similarity NPD6940 Discontinued
0.6111 Remote Similarity NPD7492 Approved
0.6063 Remote Similarity NPD6616 Approved
0.6048 Remote Similarity NPD6054 Approved
0.6048 Remote Similarity NPD6059 Approved
0.6042 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6008 Approved
0.602 Remote Similarity NPD6113 Clinical (unspecified phase)
0.602 Remote Similarity NPD1811 Approved
0.602 Remote Similarity NPD1810 Approved
0.5983 Remote Similarity NPD6412 Phase 2
0.5963 Remote Similarity NPD8034 Phase 2
0.5963 Remote Similarity NPD8035 Phase 2
0.596 Remote Similarity NPD3702 Approved
0.5935 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5876 Remote Similarity NPD4787 Phase 1
0.5873 Remote Similarity NPD6016 Approved
0.5873 Remote Similarity NPD6015 Approved
0.5868 Remote Similarity NPD8297 Approved
0.5868 Remote Similarity NPD6882 Approved
0.5827 Remote Similarity NPD5988 Approved
0.5806 Remote Similarity NPD6009 Approved
0.5789 Remote Similarity NPD7638 Approved
0.5781 Remote Similarity NPD6067 Discontinued
0.5739 Remote Similarity NPD7639 Approved
0.5739 Remote Similarity NPD7640 Approved
0.5714 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5704 Remote Similarity NPD7625 Phase 1
0.5669 Remote Similarity NPD6319 Approved
0.5667 Remote Similarity NPD7320 Approved
0.5667 Remote Similarity NPD6686 Approved
0.5664 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5659 Remote Similarity NPD8328 Phase 3
0.5657 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5657 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5648 Remote Similarity NPD8308 Discontinued
0.5644 Remote Similarity NPD3703 Phase 2
0.5641 Remote Similarity NPD7632 Discontinued
0.5636 Remote Similarity NPD6051 Approved
0.563 Remote Similarity NPD7128 Approved
0.563 Remote Similarity NPD6402 Approved
0.563 Remote Similarity NPD5739 Approved
0.563 Remote Similarity NPD6675 Approved
0.562 Remote Similarity NPD6372 Approved
0.562 Remote Similarity NPD6373 Approved
0.5606 Remote Similarity NPD6033 Approved

Structure

External Identifiers

PubChem CID   11318945
ChEMBL   CHEMBL501051
ZINC  

Physicochemical Properties

Molecular Weight:  558.32
ALogP:  0.644
MLogP:  4.1
XLogP:  5.438
# Rotatable Bonds:  11
Polar Surface Area:  89.52
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  8
# Heavy Atoms:  40

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