Natural Product: NPC475202

Natural Product ID:  NPC475202
Common Name:   12Alpha-(3'-Propanoyloxypentanoyloxy)-20,24-Dimethyl-24-Oxoscala-16-En-25-Al
IUPAC Name:   [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] 3-propanoyloxypentanoate
Synonyms:  
Molecular Formula:   C35H54O6
Standard InCHIKey:  ZJGSEIZZNLFAEE-GRVCTIIOSA-N
Standard InCHI:  InChI=1S/C35H54O6/c1-9-23(40-30(38)10-2)19-31(39)41-29-20-28-33(6)17-12-16-32(5,11-3)26(33)15-18-34(28,7)27-14-13-24(22(4)37)25(21-36)35(27,29)8/h13,21,23,25-29H,9-12,14-20H2,1-8H3/t23?,25-,26-,27-,28+,29-,32-,33-,34-,35+/m0/s1
Canonical SMILES:  CCC(OC(=O)CC)CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)[C@@H](C=O)C(=CC3)C(=O)C)(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)CC
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
NPO7020 Strepsichordaia lendenfeldi Species Thorectidae Eukaryota PMID[1431942]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 < 0.12 ug/ml 20211892
NPT81 Cell Line A549 Homo sapiens IC50 = 0.21 ug/ml 23013356

  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 NPC475202 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 NPC475385
1.0 High Similarity NPC475392
0.9565 High Similarity NPC274417
0.9457 High Similarity NPC269729
0.913 High Similarity NPC328141
0.8889 High Similarity NPC282233
0.8889 High Similarity NPC95585
0.8763 High Similarity NPC26413
0.8673 High Similarity NPC471966
0.8617 High Similarity NPC469546
0.8571 High Similarity NPC89225
0.8542 High Similarity NPC474185
0.8511 High Similarity NPC224145
0.8469 Intermediate Similarity NPC61369
0.8469 Intermediate Similarity NPC167193
0.8469 Intermediate Similarity NPC469545
0.8469 Intermediate Similarity NPC151725
0.8469 Intermediate Similarity NPC472806
0.8469 Intermediate Similarity NPC98874
0.8469 Intermediate Similarity NPC5532
0.8469 Intermediate Similarity NPC122324
0.8469 Intermediate Similarity NPC106425
0.8454 Intermediate Similarity NPC74751
0.8454 Intermediate Similarity NPC470697
0.8454 Intermediate Similarity NPC78580
0.8454 Intermediate Similarity NPC23621
0.8454 Intermediate Similarity NPC184006
0.8447 Intermediate Similarity NPC220974
0.8416 Intermediate Similarity NPC40918
0.8404 Intermediate Similarity NPC46912
0.8404 Intermediate Similarity NPC162107
0.8387 Intermediate Similarity NPC2709
0.8384 Intermediate Similarity NPC226986
0.8384 Intermediate Similarity NPC473456
0.8367 Intermediate Similarity NPC148523
0.8367 Intermediate Similarity NPC195715
0.8367 Intermediate Similarity NPC23241
0.8351 Intermediate Similarity NPC79117
0.8333 Intermediate Similarity NPC159748
0.8333 Intermediate Similarity NPC101651
0.8333 Intermediate Similarity NPC36321
0.8333 Intermediate Similarity NPC476889
0.8317 Intermediate Similarity NPC93744
0.8317 Intermediate Similarity NPC476888
0.8316 Intermediate Similarity NPC80335
0.8298 Intermediate Similarity NPC10005
0.8298 Intermediate Similarity NPC9892
0.8298 Intermediate Similarity NPC91525
0.8298 Intermediate Similarity NPC329943
0.8283 Intermediate Similarity NPC471039
0.8265 Intermediate Similarity NPC471040
0.8265 Intermediate Similarity NPC222047
0.8265 Intermediate Similarity NPC473435
0.8265 Intermediate Similarity NPC473280
0.8265 Intermediate Similarity NPC474529
0.8265 Intermediate Similarity NPC473431
0.8265 Intermediate Similarity NPC471078
0.8261 Intermediate Similarity NPC470813
0.8252 Intermediate Similarity NPC470297
0.8247 Intermediate Similarity NPC230064
0.8235 Intermediate Similarity NPC476890
0.8229 Intermediate Similarity NPC475049
0.8218 Intermediate Similarity NPC35751
0.8211 Intermediate Similarity NPC30421
0.82 Intermediate Similarity NPC23680
0.82 Intermediate Similarity NPC292133
0.8182 Intermediate Similarity NPC139570
0.8173 Intermediate Similarity NPC1679
0.8163 Intermediate Similarity NPC86368
0.8163 Intermediate Similarity NPC298554
0.8163 Intermediate Similarity NPC214756
0.8163 Intermediate Similarity NPC295643
0.8163 Intermediate Similarity NPC151722
0.8163 Intermediate Similarity NPC272075
0.8155 Intermediate Similarity NPC254202
0.8155 Intermediate Similarity NPC478057
0.8155 Intermediate Similarity NPC95899
0.8144 Intermediate Similarity NPC120840
0.8144 Intermediate Similarity NPC113989
0.8137 Intermediate Similarity NPC473514
0.8131 Intermediate Similarity NPC470960
0.8125 Intermediate Similarity NPC474845
0.8125 Intermediate Similarity NPC474925
0.8119 Intermediate Similarity NPC478056
0.8119 Intermediate Similarity NPC188833
0.8119 Intermediate Similarity NPC164349
0.8113 Intermediate Similarity NPC310546
0.8105 Intermediate Similarity NPC471042
0.81 Intermediate Similarity NPC471775
0.8081 Intermediate Similarity NPC272635
0.8081 Intermediate Similarity NPC159410
0.8081 Intermediate Similarity NPC209868
0.8081 Intermediate Similarity NPC169751
0.8077 Intermediate Similarity NPC189616
0.8061 Intermediate Similarity NPC324341
0.8061 Intermediate Similarity NPC155120
0.8061 Intermediate Similarity NPC288833
0.8061 Intermediate Similarity NPC470590
0.8061 Intermediate Similarity NPC282616
0.8061 Intermediate Similarity NPC6255
0.8061 Intermediate Similarity NPC233455
0.8061 Intermediate Similarity NPC218301
0.8061 Intermediate Similarity NPC470230
0.8061 Intermediate Similarity NPC285184
0.8061 Intermediate Similarity NPC476934
0.8061 Intermediate Similarity NPC228784
0.8061 Intermediate Similarity NPC145067
0.8061 Intermediate Similarity NPC77099
0.8061 Intermediate Similarity NPC158030
0.8061 Intermediate Similarity NPC471588
0.8061 Intermediate Similarity NPC4036
0.8061 Intermediate Similarity NPC60755
0.8061 Intermediate Similarity NPC966
0.8061 Intermediate Similarity NPC65120
0.8043 Intermediate Similarity NPC474956
0.8041 Intermediate Similarity NPC477973
0.8041 Intermediate Similarity NPC30522
0.8039 Intermediate Similarity NPC117685
0.8039 Intermediate Similarity NPC475156
0.8039 Intermediate Similarity NPC473576
0.8039 Intermediate Similarity NPC104861
0.802 Intermediate Similarity NPC187933
0.802 Intermediate Similarity NPC96839
0.8019 Intermediate Similarity NPC473483
0.8019 Intermediate Similarity NPC476802
0.8019 Intermediate Similarity NPC89171
0.8 Intermediate Similarity NPC139459
0.7982 Intermediate Similarity NPC52634
0.7981 Intermediate Similarity NPC90177
0.7981 Intermediate Similarity NPC179208
0.7981 Intermediate Similarity NPC476770
0.798 Intermediate Similarity NPC294263
0.7961 Intermediate Similarity NPC310981
0.7959 Intermediate Similarity NPC291028
0.7959 Intermediate Similarity NPC474842
0.7959 Intermediate Similarity NPC475965
0.7959 Intermediate Similarity NPC86372
0.7959 Intermediate Similarity NPC172361
0.7959 Intermediate Similarity NPC152467
0.7959 Intermediate Similarity NPC474728
0.7959 Intermediate Similarity NPC8062
0.7941 Intermediate Similarity NPC58942
0.7941 Intermediate Similarity NPC176845
0.7941 Intermediate Similarity NPC194196
0.7941 Intermediate Similarity NPC260149
0.7938 Intermediate Similarity NPC206060
0.7938 Intermediate Similarity NPC473229
0.7925 Intermediate Similarity NPC475570
0.7921 Intermediate Similarity NPC13949
0.7921 Intermediate Similarity NPC111684
0.7921 Intermediate Similarity NPC327788
0.7921 Intermediate Similarity NPC132824
0.7921 Intermediate Similarity NPC58052
0.7921 Intermediate Similarity NPC327179
0.7917 Intermediate Similarity NPC325594
0.7905 Intermediate Similarity NPC213366
0.79 Intermediate Similarity NPC84893
0.79 Intermediate Similarity NPC296164
0.7895 Intermediate Similarity NPC312660
0.789 Intermediate Similarity NPC277769
0.789 Intermediate Similarity NPC90952
0.7885 Intermediate Similarity NPC320447
0.7885 Intermediate Similarity NPC136289
0.7879 Intermediate Similarity NPC105189
0.7879 Intermediate Similarity NPC250753
0.7872 Intermediate Similarity NPC163236
0.7872 Intermediate Similarity NPC476935
0.7872 Intermediate Similarity NPC286786
0.7857 Intermediate Similarity NPC471043
0.7857 Intermediate Similarity NPC127689
0.7857 Intermediate Similarity NPC50070
0.7857 Intermediate Similarity NPC225585
0.7857 Intermediate Similarity NPC130520
0.7857 Intermediate Similarity NPC121798
0.7857 Intermediate Similarity NPC263393
0.7857 Intermediate Similarity NPC474700
0.7857 Intermediate Similarity NPC270768
0.7857 Intermediate Similarity NPC59263
0.7857 Intermediate Similarity NPC293048
0.7857 Intermediate Similarity NPC61543
0.7857 Intermediate Similarity NPC184663
0.7857 Intermediate Similarity NPC69627
0.7857 Intermediate Similarity NPC234346
0.785 Intermediate Similarity NPC189075
0.785 Intermediate Similarity NPC275539
0.7843 Intermediate Similarity NPC2049
0.7843 Intermediate Similarity NPC170131
0.7843 Intermediate Similarity NPC84335
0.7843 Intermediate Similarity NPC261935
0.7843 Intermediate Similarity NPC158347
0.7843 Intermediate Similarity NPC476878
0.7843 Intermediate Similarity NPC476768
0.7843 Intermediate Similarity NPC476879
0.7843 Intermediate Similarity NPC38530
0.7843 Intermediate Similarity NPC21728
0.7843 Intermediate Similarity NPC106112
0.7835 Intermediate Similarity NPC38885
0.783 Intermediate Similarity NPC470267
0.7822 Intermediate Similarity NPC210214
0.7822 Intermediate Similarity NPC474727

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475202 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
0.8842 High Similarity NPD7901 Clinical (unspecified phase)
0.8842 High Similarity NPD7900 Approved
0.8571 High Similarity NPD7902 Approved
0.8454 Intermediate Similarity NPD7748 Approved
0.8211 Intermediate Similarity NPD3573 Approved
0.8061 Intermediate Similarity NPD7515 Phase 2
0.7938 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD6650 Approved
0.7798 Intermediate Similarity NPD6649 Approved
0.7778 Intermediate Similarity NPD6373 Approved
0.7778 Intermediate Similarity NPD6372 Approved
0.7745 Intermediate Similarity NPD4697 Phase 3
0.7732 Intermediate Similarity NPD7521 Approved
0.7732 Intermediate Similarity NPD7334 Approved
0.7732 Intermediate Similarity NPD5330 Approved
0.7732 Intermediate Similarity NPD6409 Approved
0.7732 Intermediate Similarity NPD7146 Approved
0.7732 Intermediate Similarity NPD6684 Approved
0.7685 Intermediate Similarity NPD6899 Approved
0.7685 Intermediate Similarity NPD6881 Approved
0.7664 Intermediate Similarity NPD7128 Approved
0.7664 Intermediate Similarity NPD6402 Approved
0.7664 Intermediate Similarity NPD5739 Approved
0.7664 Intermediate Similarity NPD6675 Approved
0.7636 Intermediate Similarity NPD8130 Phase 1
0.7624 Intermediate Similarity NPD6399 Phase 3
0.7593 Intermediate Similarity NPD5697 Approved
0.7576 Intermediate Similarity NPD6672 Approved
0.7576 Intermediate Similarity NPD5737 Approved
0.7576 Intermediate Similarity NPD6903 Approved
0.7568 Intermediate Similarity NPD8297 Approved
0.7545 Intermediate Similarity NPD7102 Approved
0.7545 Intermediate Similarity NPD7290 Approved
0.7545 Intermediate Similarity NPD6883 Approved
0.7525 Intermediate Similarity NPD6079 Approved
0.7525 Intermediate Similarity NPD8034 Phase 2
0.7525 Intermediate Similarity NPD8035 Phase 2
0.7523 Intermediate Similarity NPD7320 Approved
0.7521 Intermediate Similarity NPD8328 Phase 3
0.75 Intermediate Similarity NPD5328 Approved
0.75 Intermediate Similarity NPD6008 Approved
0.7477 Intermediate Similarity NPD6869 Approved
0.7477 Intermediate Similarity NPD6617 Approved
0.7477 Intermediate Similarity NPD6847 Approved
0.7476 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD7115 Discovery
0.7455 Intermediate Similarity NPD6013 Approved
0.7455 Intermediate Similarity NPD6014 Approved
0.7455 Intermediate Similarity NPD6012 Approved
0.7431 Intermediate Similarity NPD5701 Approved
0.7411 Intermediate Similarity NPD6882 Approved
0.7404 Intermediate Similarity NPD7732 Phase 3
0.7374 Intermediate Similarity NPD3618 Phase 1
0.7364 Intermediate Similarity NPD6011 Approved
0.7353 Intermediate Similarity NPD6411 Approved
0.7273 Intermediate Similarity NPD7736 Approved
0.7273 Intermediate Similarity NPD1694 Approved
0.7238 Intermediate Similarity NPD5221 Approved
0.7238 Intermediate Similarity NPD5222 Approved
0.7238 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD5286 Approved
0.7196 Intermediate Similarity NPD4696 Approved
0.7196 Intermediate Similarity NPD5285 Approved
0.717 Intermediate Similarity NPD4755 Approved
0.717 Intermediate Similarity NPD5173 Approved
0.717 Intermediate Similarity NPD6083 Phase 2
0.717 Intermediate Similarity NPD6084 Phase 2
0.7168 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD6101 Approved
0.7157 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD6904 Approved
0.7157 Intermediate Similarity NPD6080 Approved
0.7157 Intermediate Similarity NPD6673 Approved
0.7143 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD6319 Approved
0.7103 Intermediate Similarity NPD4225 Approved
0.7103 Intermediate Similarity NPD5696 Approved
0.7103 Intermediate Similarity NPD7638 Approved
0.7069 Intermediate Similarity NPD6868 Approved
0.7069 Intermediate Similarity NPD6274 Approved
0.7064 Intermediate Similarity NPD5226 Approved
0.7064 Intermediate Similarity NPD5224 Approved
0.7064 Intermediate Similarity NPD5211 Phase 2
0.7064 Intermediate Similarity NPD5225 Approved
0.7064 Intermediate Similarity NPD4633 Approved
0.7048 Intermediate Similarity NPD6001 Approved
0.7037 Intermediate Similarity NPD7640 Approved
0.7037 Intermediate Similarity NPD7639 Approved
0.7037 Intermediate Similarity NPD4700 Approved
0.7034 Intermediate Similarity NPD7100 Approved
0.7034 Intermediate Similarity NPD7101 Approved
0.7025 Intermediate Similarity NPD7492 Approved
0.7009 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5175 Approved
0.7 Intermediate Similarity NPD5174 Approved
0.6991 Remote Similarity NPD8132 Clinical (unspecified phase)
0.699 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6981 Remote Similarity NPD5695 Phase 3
0.6975 Remote Similarity NPD6054 Approved
0.6972 Remote Similarity NPD5223 Approved
0.6967 Remote Similarity NPD6616 Approved
0.6949 Remote Similarity NPD6335 Approved
0.6937 Remote Similarity NPD5141 Approved
0.6935 Remote Similarity NPD7319 Approved
0.6931 Remote Similarity NPD7520 Clinical (unspecified phase)
0.693 Remote Similarity NPD4634 Approved
0.6916 Remote Similarity NPD7614 Phase 1
0.6911 Remote Similarity NPD8293 Discontinued
0.6911 Remote Similarity NPD7078 Approved
0.6897 Remote Similarity NPD4632 Approved
0.6893 Remote Similarity NPD5208 Approved
0.6864 Remote Similarity NPD6317 Approved
0.6863 Remote Similarity NPD6098 Approved
0.686 Remote Similarity NPD6370 Approved
0.6857 Remote Similarity NPD5693 Phase 1
0.6857 Remote Similarity NPD6050 Approved
0.6837 Remote Similarity NPD7645 Phase 2
0.6833 Remote Similarity NPD6059 Approved
0.6832 Remote Similarity NPD3133 Approved
0.6832 Remote Similarity NPD3666 Approved
0.6832 Remote Similarity NPD3665 Phase 1
0.6832 Remote Similarity NPD4786 Approved
0.6832 Remote Similarity NPD3668 Phase 3
0.6829 Remote Similarity NPD7507 Approved
0.6814 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6807 Remote Similarity NPD6314 Approved
0.6807 Remote Similarity NPD6313 Approved
0.68 Remote Similarity NPD3667 Approved
0.6792 Remote Similarity NPD4202 Approved
0.6792 Remote Similarity NPD5778 Approved
0.6792 Remote Similarity NPD5779 Approved
0.6777 Remote Similarity NPD6908 Approved
0.6777 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6777 Remote Similarity NPD6016 Approved
0.6777 Remote Similarity NPD6015 Approved
0.6777 Remote Similarity NPD6909 Approved
0.6768 Remote Similarity NPD4695 Discontinued
0.6762 Remote Similarity NPD5692 Phase 3
0.6762 Remote Similarity NPD5207 Approved
0.6754 Remote Similarity NPD4729 Approved
0.6754 Remote Similarity NPD4730 Approved
0.6754 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6754 Remote Similarity NPD5128 Approved
0.6726 Remote Similarity NPD4768 Approved
0.6726 Remote Similarity NPD4767 Approved
0.6723 Remote Similarity NPD6009 Approved
0.6721 Remote Similarity NPD5988 Approved
0.6698 Remote Similarity NPD5694 Approved
0.6696 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD5210 Approved
0.6667 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD7604 Phase 2
0.6639 Remote Similarity NPD5983 Phase 2
0.6638 Remote Similarity NPD5247 Approved
0.6638 Remote Similarity NPD5250 Approved
0.6638 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6638 Remote Similarity NPD5251 Approved
0.6638 Remote Similarity NPD5249 Phase 3
0.6638 Remote Similarity NPD5248 Approved
0.6609 Remote Similarity NPD5168 Approved
0.6581 Remote Similarity NPD5217 Approved
0.6581 Remote Similarity NPD5215 Approved
0.6581 Remote Similarity NPD5216 Approved
0.656 Remote Similarity NPD6336 Discontinued
0.6549 Remote Similarity NPD6052 Approved
0.6542 Remote Similarity NPD5284 Approved
0.6542 Remote Similarity NPD5281 Approved
0.6526 Remote Similarity NPD4691 Approved
0.6522 Remote Similarity NPD6614 Approved
0.6496 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6496 Remote Similarity NPD5169 Approved
0.6496 Remote Similarity NPD5135 Approved
0.6471 Remote Similarity NPD6858 Approved
0.6471 Remote Similarity NPD4221 Approved
0.6471 Remote Similarity NPD4223 Phase 3
0.6471 Remote Similarity NPD7094 Approved
0.6466 Remote Similarity NPD6686 Approved
0.646 Remote Similarity NPD7632 Discontinued
0.6442 Remote Similarity NPD5329 Approved
0.6441 Remote Similarity NPD5127 Approved
0.6421 Remote Similarity NPD4137 Phase 3
0.641 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6381 Remote Similarity NPD5279 Phase 3
0.6373 Remote Similarity NPD8028 Phase 2
0.6364 Remote Similarity NPD5654 Approved
0.6355 Remote Similarity NPD6051 Approved
0.6354 Remote Similarity NPD4747 Approved
0.6346 Remote Similarity NPD4197 Approved
0.6328 Remote Similarity NPD6033 Approved
0.6327 Remote Similarity NPD4058 Approved
0.6296 Remote Similarity NPD5785 Approved
0.6289 Remote Similarity NPD5777 Approved
0.6281 Remote Similarity NPD5167 Approved
0.6275 Remote Similarity NPD7525 Registered
0.6263 Remote Similarity NPD8039 Approved
0.625 Remote Similarity NPD4788 Approved

Structure

External Identifiers

PubChem CID   10438010
ChEMBL   CHEMBL500843
ZINC  

Physicochemical Properties

Molecular Weight:  570.39
ALogP:  0.7582
MLogP:  4.65
XLogP:  9.662
# Rotatable Bonds:  19
Polar Surface Area:  86.74
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  4
# 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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