Natural Product: NPC21897

Natural Product ID:  NPC21897
Common Name:   Hippuristanohemiacetal
IUPAC Name:  
Synonyms:   Hippuristanohemiacetal
Molecular Formula:   C30H46O7
Standard InCHIKey:  QIIQIIUEZGRUMJ-IXDUNUBMSA-N
Standard InCHI:  InChI=1S/C30H46O7/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/h15,17-25,32-33H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,25+,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@](O[C@H]2O)(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
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 = 12.72 ug/ml 24389510
NPT2 Others Unspecified IC50 = 91000 nM 10579870

  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 NPC21897 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
0.967 High Similarity NPC292775
0.9333 High Similarity NPC122083
0.9333 High Similarity NPC211845
0.9333 High Similarity NPC256104
0.9333 High Similarity NPC182740
0.9333 High Similarity NPC35164
0.9032 High Similarity NPC145553
0.8989 High Similarity NPC210658
0.8989 High Similarity NPC161928
0.8958 High Similarity NPC244969
0.8958 High Similarity NPC213528
0.8889 High Similarity NPC128475
0.8776 High Similarity NPC100078
0.875 High Similarity NPC470030
0.8687 High Similarity NPC306776
0.8687 High Similarity NPC166079
0.866 High Similarity NPC476512
0.866 High Similarity NPC108227
0.866 High Similarity NPC472081
0.866 High Similarity NPC475574
0.8652 High Similarity NPC18953
0.8636 High Similarity NPC470611
0.8632 High Similarity NPC203434
0.8632 High Similarity NPC238796
0.8632 High Similarity NPC237071
0.8632 High Similarity NPC156377
0.8602 High Similarity NPC59006
0.8587 High Similarity NPC20822
0.8571 High Similarity NPC310138
0.8571 High Similarity NPC114700
0.8571 High Similarity NPC134967
0.8571 High Similarity NPC470029
0.8511 High Similarity NPC311246
0.8511 High Similarity NPC167644
0.8495 Intermediate Similarity NPC473542
0.8485 Intermediate Similarity NPC97260
0.8485 Intermediate Similarity NPC476837
0.8485 Intermediate Similarity NPC139181
0.8478 Intermediate Similarity NPC470872
0.8462 Intermediate Similarity NPC471411
0.8462 Intermediate Similarity NPC471410
0.8462 Intermediate Similarity NPC155531
0.8462 Intermediate Similarity NPC215968
0.8438 Intermediate Similarity NPC296936
0.8421 Intermediate Similarity NPC45959
0.8421 Intermediate Similarity NPC3538
0.8421 Intermediate Similarity NPC175
0.8421 Intermediate Similarity NPC113500
0.8421 Intermediate Similarity NPC252253
0.8421 Intermediate Similarity NPC151214
0.8421 Intermediate Similarity NPC30687
0.8421 Intermediate Similarity NPC191915
0.8421 Intermediate Similarity NPC477224
0.8409 Intermediate Similarity NPC471216
0.8409 Intermediate Similarity NPC471217
0.8404 Intermediate Similarity NPC149966
0.8404 Intermediate Similarity NPC5632
0.8404 Intermediate Similarity NPC473066
0.8387 Intermediate Similarity NPC82955
0.837 Intermediate Similarity NPC110365
0.837 Intermediate Similarity NPC45833
0.837 Intermediate Similarity NPC62202
0.837 Intermediate Similarity NPC213658
0.8352 Intermediate Similarity NPC266651
0.8352 Intermediate Similarity NPC235402
0.8352 Intermediate Similarity NPC290612
0.8351 Intermediate Similarity NPC470591
0.8333 Intermediate Similarity NPC473064
0.8333 Intermediate Similarity NPC474346
0.8333 Intermediate Similarity NPC57964
0.8333 Intermediate Similarity NPC213737
0.8333 Intermediate Similarity NPC477285
0.8333 Intermediate Similarity NPC474284
0.8333 Intermediate Similarity NPC474253
0.8333 Intermediate Similarity NPC111582
0.8333 Intermediate Similarity NPC473065
0.8333 Intermediate Similarity NPC94582
0.8333 Intermediate Similarity NPC473067
0.8333 Intermediate Similarity NPC475820
0.8316 Intermediate Similarity NPC88962
0.8316 Intermediate Similarity NPC144790
0.8316 Intermediate Similarity NPC149400
0.8315 Intermediate Similarity NPC71541
0.8298 Intermediate Similarity NPC279329
0.8295 Intermediate Similarity NPC476176
0.8283 Intermediate Similarity NPC477225
0.8283 Intermediate Similarity NPC476838
0.8283 Intermediate Similarity NPC476839
0.828 Intermediate Similarity NPC281004
0.8261 Intermediate Similarity NPC477283
0.8247 Intermediate Similarity NPC252056
0.8247 Intermediate Similarity NPC304011
0.8247 Intermediate Similarity NPC476510
0.8247 Intermediate Similarity NPC142264
0.8247 Intermediate Similarity NPC139271
0.8229 Intermediate Similarity NPC473851
0.8229 Intermediate Similarity NPC179859
0.8229 Intermediate Similarity NPC291547
0.8229 Intermediate Similarity NPC24960
0.8229 Intermediate Similarity NPC475436
0.8229 Intermediate Similarity NPC473774
0.8229 Intermediate Similarity NPC253268
0.8229 Intermediate Similarity NPC131693
0.8229 Intermediate Similarity NPC174024
0.8229 Intermediate Similarity NPC312678
0.8222 Intermediate Similarity NPC477286
0.8222 Intermediate Similarity NPC208912
0.8222 Intermediate Similarity NPC286719
0.8222 Intermediate Similarity NPC2096
0.8222 Intermediate Similarity NPC296734
0.8211 Intermediate Similarity NPC210759
0.8211 Intermediate Similarity NPC307167
0.8211 Intermediate Similarity NPC229801
0.8211 Intermediate Similarity NPC36372
0.8211 Intermediate Similarity NPC293609
0.8191 Intermediate Similarity NPC473472
0.8191 Intermediate Similarity NPC102725
0.8191 Intermediate Similarity NPC228059
0.8182 Intermediate Similarity NPC471045
0.8172 Intermediate Similarity NPC472396
0.8172 Intermediate Similarity NPC43912
0.8172 Intermediate Similarity NPC140446
0.8163 Intermediate Similarity NPC477223
0.8163 Intermediate Similarity NPC233649
0.8163 Intermediate Similarity NPC477222
0.8163 Intermediate Similarity NPC210157
0.8163 Intermediate Similarity NPC470028
0.8152 Intermediate Similarity NPC232044
0.8152 Intermediate Similarity NPC273290
0.8144 Intermediate Similarity NPC474399
0.8144 Intermediate Similarity NPC215570
0.8132 Intermediate Similarity NPC470070
0.8125 Intermediate Similarity NPC249204
0.8125 Intermediate Similarity NPC234352
0.8125 Intermediate Similarity NPC472231
0.8125 Intermediate Similarity NPC475307
0.8125 Intermediate Similarity NPC297348
0.8125 Intermediate Similarity NPC277774
0.8125 Intermediate Similarity NPC477451
0.8125 Intermediate Similarity NPC472232
0.8125 Intermediate Similarity NPC250393
0.8125 Intermediate Similarity NPC177834
0.8125 Intermediate Similarity NPC325828
0.8125 Intermediate Similarity NPC477547
0.8125 Intermediate Similarity NPC141769
0.8125 Intermediate Similarity NPC48339
0.8111 Intermediate Similarity NPC190940
0.8105 Intermediate Similarity NPC65550
0.8105 Intermediate Similarity NPC223143
0.809 Intermediate Similarity NPC477287
0.8081 Intermediate Similarity NPC473638
0.8061 Intermediate Similarity NPC475765
0.8061 Intermediate Similarity NPC121453
0.8061 Intermediate Similarity NPC475785
0.8061 Intermediate Similarity NPC116683
0.8061 Intermediate Similarity NPC476728
0.8043 Intermediate Similarity NPC227260
0.8043 Intermediate Similarity NPC474156
0.8041 Intermediate Similarity NPC217205
0.8041 Intermediate Similarity NPC222731
0.8041 Intermediate Similarity NPC473503
0.8041 Intermediate Similarity NPC471464
0.8041 Intermediate Similarity NPC291203
0.8041 Intermediate Similarity NPC309866
0.8041 Intermediate Similarity NPC305418
0.8041 Intermediate Similarity NPC294686
0.8041 Intermediate Similarity NPC264101
0.8037 Intermediate Similarity NPC79193
0.8022 Intermediate Similarity NPC475388
0.8022 Intermediate Similarity NPC154043
0.8022 Intermediate Similarity NPC60018
0.8022 Intermediate Similarity NPC202688
0.8022 Intermediate Similarity NPC477284
0.8021 Intermediate Similarity NPC475878
0.8021 Intermediate Similarity NPC473637
0.8021 Intermediate Similarity NPC476668
0.8021 Intermediate Similarity NPC204881
0.8021 Intermediate Similarity NPC473830
0.8 Intermediate Similarity NPC7479
0.8 Intermediate Similarity NPC474714
0.8 Intermediate Similarity NPC257296
0.8 Intermediate Similarity NPC131466
0.8 Intermediate Similarity NPC248944
0.798 Intermediate Similarity NPC476112
0.798 Intermediate Similarity NPC274200
0.798 Intermediate Similarity NPC475207
0.798 Intermediate Similarity NPC307534
0.798 Intermediate Similarity NPC472273
0.7979 Intermediate Similarity NPC5943
0.7959 Intermediate Similarity NPC6295
0.7959 Intermediate Similarity NPC107962
0.7959 Intermediate Similarity NPC475351
0.7959 Intermediate Similarity NPC473610
0.7959 Intermediate Similarity NPC19400
0.7959 Intermediate Similarity NPC473727
0.7959 Intermediate Similarity NPC92196
0.7959 Intermediate Similarity NPC206003
0.7959 Intermediate Similarity NPC211354
0.7959 Intermediate Similarity NPC107188
0.7959 Intermediate Similarity NPC469710

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC21897 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
0.8125 Intermediate Similarity NPD8171 Discontinued
0.8 Intermediate Similarity NPD6928 Phase 2
0.7692 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD7328 Approved
0.7345 Intermediate Similarity NPD7327 Approved
0.7281 Intermediate Similarity NPD7516 Approved
0.7217 Intermediate Similarity NPD8377 Approved
0.7217 Intermediate Similarity NPD8294 Approved
0.7204 Intermediate Similarity NPD6697 Approved
0.7204 Intermediate Similarity NPD6118 Approved
0.7204 Intermediate Similarity NPD6115 Approved
0.7204 Intermediate Similarity NPD6114 Approved
0.7155 Intermediate Similarity NPD8380 Approved
0.7155 Intermediate Similarity NPD8335 Approved
0.7155 Intermediate Similarity NPD8379 Approved
0.7155 Intermediate Similarity NPD8296 Approved
0.7155 Intermediate Similarity NPD8378 Approved
0.7155 Intermediate Similarity NPD8033 Approved
0.7097 Intermediate Similarity NPD6116 Phase 1
0.7079 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.6991 Remote Similarity NPD8133 Approved
0.6989 Remote Similarity NPD6117 Approved
0.6942 Remote Similarity NPD7736 Approved
0.6923 Remote Similarity NPD7991 Discontinued
0.6917 Remote Similarity NPD7507 Approved
0.6916 Remote Similarity NPD1700 Approved
0.6881 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6881 Remote Similarity NPD4057 Clinical (unspecified phase)
0.686 Remote Similarity NPD8293 Discontinued
0.6837 Remote Similarity NPD3669 Approved
0.6837 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6807 Remote Similarity NPD6370 Approved
0.6774 Remote Similarity NPD1810 Approved
0.6774 Remote Similarity NPD1811 Approved
0.6774 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6748 Remote Similarity NPD7319 Approved
0.6724 Remote Similarity NPD6940 Discontinued
0.6723 Remote Similarity NPD7503 Approved
0.6721 Remote Similarity NPD7078 Approved
0.6694 Remote Similarity NPD7492 Approved
0.6639 Remote Similarity NPD6059 Approved
0.6639 Remote Similarity NPD6054 Approved
0.6639 Remote Similarity NPD6616 Approved
0.663 Remote Similarity NPD4787 Phase 1
0.6607 Remote Similarity NPD6412 Phase 2
0.6526 Remote Similarity NPD3702 Approved
0.6491 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6452 Remote Similarity NPD2686 Approved
0.6452 Remote Similarity NPD2687 Approved
0.6452 Remote Similarity NPD2254 Approved
0.6446 Remote Similarity NPD6016 Approved
0.6446 Remote Similarity NPD6015 Approved
0.6422 Remote Similarity NPD7638 Approved
0.6393 Remote Similarity NPD5988 Approved
0.6387 Remote Similarity NPD6009 Approved
0.6383 Remote Similarity NPD5777 Approved
0.6383 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6383 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7640 Approved
0.6364 Remote Similarity NPD7639 Approved
0.6354 Remote Similarity NPD3703 Phase 2
0.6341 Remote Similarity NPD6067 Discontinued
0.6325 Remote Similarity NPD6882 Approved
0.6321 Remote Similarity NPD8034 Phase 2
0.6321 Remote Similarity NPD8035 Phase 2
0.63 Remote Similarity NPD1779 Approved
0.63 Remote Similarity NPD1780 Approved
0.6277 Remote Similarity NPD4244 Approved
0.6277 Remote Similarity NPD4245 Approved
0.6261 Remote Similarity NPD7320 Approved
0.625 Remote Similarity NPD8295 Clinical (unspecified phase)
0.625 Remote Similarity NPD7632 Discontinued
0.6228 Remote Similarity NPD5739 Approved
0.6228 Remote Similarity NPD6675 Approved
0.6228 Remote Similarity NPD6402 Approved
0.6228 Remote Similarity NPD7128 Approved
0.6214 Remote Similarity NPD7520 Clinical (unspecified phase)
0.62 Remote Similarity NPD7525 Registered
0.6186 Remote Similarity NPD8297 Approved
0.617 Remote Similarity NPD3699 Clinical (unspecified phase)
0.617 Remote Similarity NPD3700 Clinical (unspecified phase)
0.617 Remote Similarity NPD3698 Phase 2
0.6142 Remote Similarity NPD6033 Approved
0.6134 Remote Similarity NPD4632 Approved
0.6121 Remote Similarity NPD6899 Approved
0.6121 Remote Similarity NPD6881 Approved
0.6121 Remote Similarity NPD6686 Approved
0.6098 Remote Similarity NPD6319 Approved
0.6087 Remote Similarity NPD6008 Approved
0.6068 Remote Similarity NPD6372 Approved
0.6068 Remote Similarity NPD6373 Approved
0.6064 Remote Similarity NPD5360 Phase 3
0.6064 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6042 Remote Similarity NPD6081 Approved
0.6034 Remote Similarity NPD5701 Approved
0.6034 Remote Similarity NPD5697 Approved
0.6017 Remote Similarity NPD7102 Approved
0.6017 Remote Similarity NPD7290 Approved
0.6017 Remote Similarity NPD6883 Approved
0.5983 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5978 Remote Similarity NPD371 Approved
0.5971 Remote Similarity NPD7625 Phase 1
0.5966 Remote Similarity NPD6617 Approved
0.5966 Remote Similarity NPD6650 Approved
0.5966 Remote Similarity NPD6847 Approved
0.5966 Remote Similarity NPD6649 Approved
0.5966 Remote Similarity NPD6869 Approved
0.5966 Remote Similarity NPD8130 Phase 1
0.5952 Remote Similarity NPD7604 Phase 2
0.5952 Remote Similarity NPD8328 Phase 3
0.5938 Remote Similarity NPD4789 Approved
0.5932 Remote Similarity NPD6013 Approved
0.5932 Remote Similarity NPD6014 Approved
0.5932 Remote Similarity NPD6012 Approved
0.5932 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5929 Remote Similarity NPD8418 Phase 2
0.592 Remote Similarity NPD5983 Phase 2
0.5893 Remote Similarity NPD6083 Phase 2
0.5893 Remote Similarity NPD6084 Phase 2
0.5859 Remote Similarity NPD6336 Discontinued
0.5851 Remote Similarity NPD4224 Phase 2
0.5847 Remote Similarity NPD6011 Approved
0.5847 Remote Similarity NPD8174 Phase 2
0.5833 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5818 Remote Similarity NPD6399 Phase 3
0.5752 Remote Similarity NPD4755 Approved
0.575 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5745 Remote Similarity NPD3171 Clinical (unspecified phase)
0.573 Remote Similarity NPD2267 Suspended
0.5714 Remote Similarity NPD4758 Discontinued
0.5714 Remote Similarity NPD4788 Approved
0.5714 Remote Similarity NPD8449 Approved
0.5714 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6051 Approved
0.5686 Remote Similarity NPD4802 Phase 2
0.5686 Remote Similarity NPD3671 Phase 1
0.5686 Remote Similarity NPD4238 Approved
0.5686 Remote Similarity NPD5364 Discontinued
0.5682 Remote Similarity NPD5956 Approved
0.5676 Remote Similarity NPD4202 Approved
0.5672 Remote Similarity NPD8450 Suspended
0.566 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4700 Approved
0.5652 Remote Similarity NPD5286 Approved
0.5652 Remote Similarity NPD4696 Approved
0.5652 Remote Similarity NPD5285 Approved
0.5648 Remote Similarity NPD7524 Approved
0.5645 Remote Similarity NPD6274 Approved
0.5636 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5636 Remote Similarity NPD6700 Approved
0.5635 Remote Similarity NPD7100 Approved
0.5635 Remote Similarity NPD7101 Approved
0.563 Remote Similarity NPD7646 Clinical (unspecified phase)
0.562 Remote Similarity NPD4634 Approved
0.56 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   11179910
ChEMBL   CHEMBL504093
ZINC  

Physicochemical Properties

Molecular Weight:  518.32
ALogP:  -0.2789
MLogP:  3.99
XLogP:  4.71
# Rotatable Bonds:  10
Polar Surface Area:  94.45
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs