Natural Product: NPC475765

Natural Product ID:  NPC475765
Common Name:   Aplyroseol 6
IUPAC Name:  
Synonyms:   Aplyroseol 6
Molecular Formula:   C26H38O8
Standard InCHIKey:  KCKYJGIIASZZST-FBJQRXSASA-N
Standard InCHI:  InChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15?,17+,18-,19+,20-,22+,23-,25-,26+/m1/s1
Canonical SMILES:  CCCC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@]23[C@H](O)O[C@H]4[C@@H]2[C@@H](CCC3[C@@]2([C@@H]1C(C)(C)CCC2)C)C(=O)O4
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
NPO24090 Aplysilla rosea Species Darwinellidae Eukaryota Austrila Awt. J. Ch.,1986,39: 1629

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 50 % 12502333

  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 NPC475765 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
0.9778 High Similarity NPC475785
0.9551 High Similarity NPC475878
0.9011 High Similarity NPC470114
0.8842 High Similarity NPC472273
0.8842 High Similarity NPC472145
0.8842 High Similarity NPC266417
0.8788 High Similarity NPC306776
0.8788 High Similarity NPC166079
0.875 High Similarity NPC472144
0.8687 High Similarity NPC100078
0.8673 High Similarity NPC213528
0.8673 High Similarity NPC244969
0.8617 High Similarity NPC475307
0.8587 High Similarity NPC476435
0.8587 High Similarity NPC470872
0.8587 High Similarity NPC221993
0.8476 Intermediate Similarity NPC79193
0.8454 Intermediate Similarity NPC470632
0.8404 Intermediate Similarity NPC18536
0.8404 Intermediate Similarity NPC50443
0.8387 Intermediate Similarity NPC471221
0.837 Intermediate Similarity NPC474008
0.8352 Intermediate Similarity NPC18953
0.8352 Intermediate Similarity NPC473299
0.8351 Intermediate Similarity NPC193785
0.8351 Intermediate Similarity NPC235109
0.8333 Intermediate Similarity NPC203974
0.8333 Intermediate Similarity NPC126753
0.828 Intermediate Similarity NPC62202
0.828 Intermediate Similarity NPC110365
0.828 Intermediate Similarity NPC45833
0.828 Intermediate Similarity NPC213658
0.8269 Intermediate Similarity NPC470622
0.8265 Intermediate Similarity NPC471241
0.8265 Intermediate Similarity NPC74466
0.8261 Intermediate Similarity NPC478111
0.8261 Intermediate Similarity NPC235402
0.8247 Intermediate Similarity NPC82633
0.8242 Intermediate Similarity NPC213737
0.8242 Intermediate Similarity NPC474253
0.8242 Intermediate Similarity NPC474284
0.8242 Intermediate Similarity NPC474346
0.8242 Intermediate Similarity NPC475820
0.8235 Intermediate Similarity NPC215408
0.8218 Intermediate Similarity NPC34562
0.8211 Intermediate Similarity NPC472146
0.8211 Intermediate Similarity NPC185529
0.8182 Intermediate Similarity NPC292775
0.8173 Intermediate Similarity NPC228190
0.8173 Intermediate Similarity NPC236753
0.8172 Intermediate Similarity NPC471410
0.8172 Intermediate Similarity NPC471411
0.8163 Intermediate Similarity NPC163685
0.8163 Intermediate Similarity NPC476728
0.8137 Intermediate Similarity NPC470167
0.8132 Intermediate Similarity NPC2096
0.8132 Intermediate Similarity NPC208912
0.8119 Intermediate Similarity NPC470172
0.8119 Intermediate Similarity NPC80640
0.8113 Intermediate Similarity NPC477489
0.8113 Intermediate Similarity NPC157571
0.8111 Intermediate Similarity NPC471216
0.8111 Intermediate Similarity NPC471217
0.8105 Intermediate Similarity NPC67653
0.8105 Intermediate Similarity NPC471459
0.81 Intermediate Similarity NPC80417
0.8095 Intermediate Similarity NPC471431
0.8077 Intermediate Similarity NPC475319
0.8077 Intermediate Similarity NPC207693
0.8077 Intermediate Similarity NPC469826
0.8077 Intermediate Similarity NPC202898
0.8077 Intermediate Similarity NPC92890
0.8061 Intermediate Similarity NPC21897
0.8061 Intermediate Similarity NPC215570
0.8058 Intermediate Similarity NPC158051
0.8058 Intermediate Similarity NPC158367
0.8058 Intermediate Similarity NPC119628
0.8043 Intermediate Similarity NPC15091
0.8041 Intermediate Similarity NPC182740
0.8041 Intermediate Similarity NPC211845
0.8041 Intermediate Similarity NPC122083
0.8041 Intermediate Similarity NPC161035
0.8041 Intermediate Similarity NPC256104
0.8039 Intermediate Similarity NPC473406
0.8039 Intermediate Similarity NPC107385
0.8037 Intermediate Similarity NPC97002
0.8022 Intermediate Similarity NPC71541
0.8019 Intermediate Similarity NPC473062
0.8019 Intermediate Similarity NPC469824
0.8 Intermediate Similarity NPC476379
0.8 Intermediate Similarity NPC92297
0.8 Intermediate Similarity NPC473817
0.8 Intermediate Similarity NPC22709
0.8 Intermediate Similarity NPC94086
0.8 Intermediate Similarity NPC273002
0.8 Intermediate Similarity NPC87393
0.8 Intermediate Similarity NPC220836
0.8 Intermediate Similarity NPC233433
0.7982 Intermediate Similarity NPC179429
0.7981 Intermediate Similarity NPC475630
0.7981 Intermediate Similarity NPC475234
0.7981 Intermediate Similarity NPC138219
0.7981 Intermediate Similarity NPC40716
0.798 Intermediate Similarity NPC237071
0.798 Intermediate Similarity NPC238796
0.798 Intermediate Similarity NPC203434
0.798 Intermediate Similarity NPC256227
0.798 Intermediate Similarity NPC116683
0.7963 Intermediate Similarity NPC477465
0.7961 Intermediate Similarity NPC469827
0.7961 Intermediate Similarity NPC88469
0.7961 Intermediate Similarity NPC267637
0.7957 Intermediate Similarity NPC65133
0.7957 Intermediate Similarity NPC79308
0.7957 Intermediate Similarity NPC477434
0.7941 Intermediate Similarity NPC471254
0.7925 Intermediate Similarity NPC66513
0.7921 Intermediate Similarity NPC41843
0.7921 Intermediate Similarity NPC20028
0.7917 Intermediate Similarity NPC477440
0.7917 Intermediate Similarity NPC20822
0.7917 Intermediate Similarity NPC477443
0.7912 Intermediate Similarity NPC134227
0.7905 Intermediate Similarity NPC473688
0.7905 Intermediate Similarity NPC262567
0.7905 Intermediate Similarity NPC471626
0.7905 Intermediate Similarity NPC231566
0.7895 Intermediate Similarity NPC239938
0.7895 Intermediate Similarity NPC470920
0.789 Intermediate Similarity NPC475490
0.7885 Intermediate Similarity NPC184805
0.7885 Intermediate Similarity NPC273189
0.7879 Intermediate Similarity NPC62407
0.7879 Intermediate Similarity NPC94582
0.7879 Intermediate Similarity NPC287354
0.7879 Intermediate Similarity NPC57964
0.7879 Intermediate Similarity NPC305808
0.7872 Intermediate Similarity NPC477445
0.7864 Intermediate Similarity NPC471253
0.7857 Intermediate Similarity NPC472232
0.7857 Intermediate Similarity NPC472231
0.7857 Intermediate Similarity NPC476189
0.785 Intermediate Similarity NPC471251
0.785 Intermediate Similarity NPC272242
0.7843 Intermediate Similarity NPC178853
0.7843 Intermediate Similarity NPC477172
0.7843 Intermediate Similarity NPC252614
0.7835 Intermediate Similarity NPC477442
0.7835 Intermediate Similarity NPC477433
0.7835 Intermediate Similarity NPC477444
0.783 Intermediate Similarity NPC227879
0.783 Intermediate Similarity NPC208333
0.783 Intermediate Similarity NPC469825
0.783 Intermediate Similarity NPC91583
0.783 Intermediate Similarity NPC240125
0.7826 Intermediate Similarity NPC475743
0.7818 Intermediate Similarity NPC473304
0.781 Intermediate Similarity NPC471430
0.781 Intermediate Similarity NPC293512
0.7798 Intermediate Similarity NPC475633
0.7789 Intermediate Similarity NPC83242
0.7789 Intermediate Similarity NPC80700
0.7789 Intermediate Similarity NPC476717
0.7788 Intermediate Similarity NPC301787
0.7778 Intermediate Similarity NPC470424
0.7778 Intermediate Similarity NPC151214
0.7778 Intermediate Similarity NPC191915
0.7778 Intermediate Similarity NPC477492
0.7767 Intermediate Similarity NPC310031
0.7767 Intermediate Similarity NPC80191
0.7766 Intermediate Similarity NPC219535
0.7766 Intermediate Similarity NPC237938
0.7757 Intermediate Similarity NPC470065
0.7757 Intermediate Similarity NPC98633
0.7757 Intermediate Similarity NPC98069
0.7757 Intermediate Similarity NPC49730
0.7755 Intermediate Similarity NPC5632
0.7755 Intermediate Similarity NPC474065
0.7755 Intermediate Similarity NPC216137
0.7755 Intermediate Similarity NPC149966
0.7745 Intermediate Similarity NPC51579
0.7742 Intermediate Similarity NPC477447
0.7742 Intermediate Similarity NPC121121
0.7742 Intermediate Similarity NPC470155
0.7742 Intermediate Similarity NPC477446
0.7736 Intermediate Similarity NPC94942
0.7736 Intermediate Similarity NPC472079
0.7736 Intermediate Similarity NPC230888
0.7736 Intermediate Similarity NPC88744
0.7736 Intermediate Similarity NPC285576
0.7732 Intermediate Similarity NPC82955
0.7732 Intermediate Similarity NPC200580
0.7732 Intermediate Similarity NPC61688
0.7727 Intermediate Similarity NPC88945
0.7717 Intermediate Similarity NPC475456
0.7717 Intermediate Similarity NPC125366
0.7717 Intermediate Similarity NPC60568
0.7714 Intermediate Similarity NPC138908
0.7714 Intermediate Similarity NPC200957
0.7714 Intermediate Similarity NPC222833

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475765 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
0.8137 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7391 Intermediate Similarity NPD6116 Phase 1
0.7327 Intermediate Similarity NPD8171 Discontinued
0.7292 Intermediate Similarity NPD3669 Approved
0.7292 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6117 Approved
0.7263 Intermediate Similarity NPD1780 Approved
0.7263 Intermediate Similarity NPD1779 Approved
0.7232 Intermediate Similarity NPD8133 Approved
0.7174 Intermediate Similarity NPD3703 Phase 2
0.717 Intermediate Similarity NPD1700 Approved
0.7143 Intermediate Similarity NPD7507 Approved
0.7119 Intermediate Similarity NPD8328 Phase 3
0.7091 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7736 Approved
0.6979 Remote Similarity NPD6928 Phase 2
0.6967 Remote Similarity NPD7319 Approved
0.6957 Remote Similarity NPD6940 Discontinued
0.6942 Remote Similarity NPD8293 Discontinued
0.6937 Remote Similarity NPD6686 Approved
0.6891 Remote Similarity NPD6370 Approved
0.6818 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6777 Remote Similarity NPD7492 Approved
0.6739 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6731 Remote Similarity NPD8035 Phase 2
0.6731 Remote Similarity NPD8034 Phase 2
0.6723 Remote Similarity NPD6054 Approved
0.6723 Remote Similarity NPD6059 Approved
0.6721 Remote Similarity NPD6616 Approved
0.6696 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD7078 Approved
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7516 Approved
0.663 Remote Similarity NPD3700 Clinical (unspecified phase)
0.663 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6579 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6555 Remote Similarity NPD7327 Approved
0.6555 Remote Similarity NPD7328 Approved
0.6552 Remote Similarity NPD6882 Approved
0.6529 Remote Similarity NPD6015 Approved
0.6529 Remote Similarity NPD6016 Approved
0.6529 Remote Similarity NPD6921 Approved
0.6526 Remote Similarity NPD1811 Approved
0.6526 Remote Similarity NPD1810 Approved
0.6489 Remote Similarity NPD5777 Approved
0.6475 Remote Similarity NPD5988 Approved
0.6471 Remote Similarity NPD6009 Approved
0.6471 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6458 Remote Similarity NPD3702 Approved
0.6446 Remote Similarity NPD8377 Approved
0.6446 Remote Similarity NPD8294 Approved
0.6435 Remote Similarity NPD6372 Approved
0.6435 Remote Similarity NPD6373 Approved
0.6423 Remote Similarity NPD6067 Discontinued
0.641 Remote Similarity NPD8297 Approved
0.6404 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6393 Remote Similarity NPD8380 Approved
0.6393 Remote Similarity NPD8517 Approved
0.6393 Remote Similarity NPD8379 Approved
0.6393 Remote Similarity NPD8335 Approved
0.6393 Remote Similarity NPD8513 Phase 3
0.6393 Remote Similarity NPD8378 Approved
0.6393 Remote Similarity NPD8515 Approved
0.6393 Remote Similarity NPD8296 Approved
0.6393 Remote Similarity NPD8033 Approved
0.6393 Remote Similarity NPD8516 Approved
0.6383 Remote Similarity NPD4245 Approved
0.6383 Remote Similarity NPD4244 Approved
0.6364 Remote Similarity NPD7638 Approved
0.6348 Remote Similarity NPD7320 Approved
0.6339 Remote Similarity NPD8139 Approved
0.6339 Remote Similarity NPD8083 Approved
0.6339 Remote Similarity NPD8084 Approved
0.6339 Remote Similarity NPD8138 Approved
0.6339 Remote Similarity NPD8086 Approved
0.6339 Remote Similarity NPD8085 Approved
0.6339 Remote Similarity NPD8082 Approved
0.6325 Remote Similarity NPD6649 Approved
0.6325 Remote Similarity NPD6650 Approved
0.6316 Remote Similarity NPD6081 Approved
0.6316 Remote Similarity NPD5739 Approved
0.6316 Remote Similarity NPD6402 Approved
0.6316 Remote Similarity NPD6008 Approved
0.6316 Remote Similarity NPD6675 Approved
0.6316 Remote Similarity NPD7128 Approved
0.6311 Remote Similarity NPD6319 Approved
0.6306 Remote Similarity NPD7639 Approved
0.6306 Remote Similarity NPD7640 Approved
0.6304 Remote Similarity NPD4224 Phase 2
0.6283 Remote Similarity NPD8276 Approved
0.6283 Remote Similarity NPD8275 Approved
0.6277 Remote Similarity NPD3698 Phase 2
0.6277 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6273 Remote Similarity NPD7902 Approved
0.6228 Remote Similarity NPD8081 Approved
0.622 Remote Similarity NPD6033 Approved
0.6218 Remote Similarity NPD4632 Approved
0.6211 Remote Similarity NPD4789 Approved
0.6211 Remote Similarity NPD2254 Approved
0.6211 Remote Similarity NPD2686 Approved
0.6211 Remote Similarity NPD2687 Approved
0.6207 Remote Similarity NPD6881 Approved
0.6207 Remote Similarity NPD6899 Approved
0.6204 Remote Similarity NPD6399 Phase 3
0.6195 Remote Similarity NPD7632 Discontinued
0.6174 Remote Similarity NPD8393 Approved
0.617 Remote Similarity NPD229 Approved
0.617 Remote Similarity NPD5361 Clinical (unspecified phase)
0.617 Remote Similarity NPD5360 Phase 3
0.6161 Remote Similarity NPD8418 Phase 2
0.6147 Remote Similarity NPD7748 Approved
0.6121 Remote Similarity NPD5701 Approved
0.6121 Remote Similarity NPD5697 Approved
0.6111 Remote Similarity NPD7515 Phase 2
0.6102 Remote Similarity NPD7290 Approved
0.6102 Remote Similarity NPD6883 Approved
0.6102 Remote Similarity NPD7102 Approved
0.61 Remote Similarity NPD3671 Phase 1
0.6091 Remote Similarity NPD7991 Discontinued
0.605 Remote Similarity NPD6847 Approved
0.605 Remote Similarity NPD8130 Phase 1
0.605 Remote Similarity NPD6869 Approved
0.605 Remote Similarity NPD6617 Approved
0.604 Remote Similarity NPD7329 Approved
0.6032 Remote Similarity NPD7604 Phase 2
0.6022 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6017 Remote Similarity NPD6012 Approved
0.6017 Remote Similarity NPD6014 Approved
0.6017 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD7503 Approved
0.6 Remote Similarity NPD7900 Approved
0.6 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6 Remote Similarity NPD5983 Phase 2
0.5983 Remote Similarity NPD8307 Discontinued
0.5983 Remote Similarity NPD8140 Approved
0.5941 Remote Similarity NPD4802 Phase 2
0.5941 Remote Similarity NPD4238 Approved
0.5938 Remote Similarity NPD6336 Discontinued
0.5932 Remote Similarity NPD6011 Approved
0.5929 Remote Similarity NPD4225 Approved
0.5926 Remote Similarity NPD5328 Approved
0.5917 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5914 Remote Similarity NPD7909 Approved
0.5914 Remote Similarity NPD371 Approved
0.5895 Remote Similarity NPD897 Approved
0.5895 Remote Similarity NPD896 Approved
0.5895 Remote Similarity NPD898 Approved
0.5891 Remote Similarity NPD8074 Phase 3
0.5882 Remote Similarity NPD8305 Approved
0.5882 Remote Similarity NPD8306 Approved
0.5851 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5841 Remote Similarity NPD4755 Approved
0.5833 Remote Similarity NPD8087 Discontinued
0.5818 Remote Similarity NPD6411 Approved
0.5818 Remote Similarity NPD6079 Approved
0.5816 Remote Similarity NPD4758 Discontinued
0.5806 Remote Similarity NPD7115 Discovery
0.5794 Remote Similarity NPD3618 Phase 1
0.5785 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5784 Remote Similarity NPD5364 Discontinued
0.5758 Remote Similarity NPD3181 Approved
0.5752 Remote Similarity NPD4697 Phase 3
0.5748 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5739 Remote Similarity NPD4696 Approved
0.5739 Remote Similarity NPD5285 Approved
0.5739 Remote Similarity NPD5286 Approved
0.5739 Remote Similarity NPD4700 Approved
0.5726 Remote Similarity NPD6274 Approved
0.5714 Remote Similarity NPD7101 Approved
0.5714 Remote Similarity NPD7100 Approved
0.5702 Remote Similarity NPD6084 Phase 2
0.5702 Remote Similarity NPD6083 Phase 2
0.5702 Remote Similarity NPD4634 Approved
0.5691 Remote Similarity NPD8298 Phase 2
0.568 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5667 Remote Similarity NPD2267 Suspended
0.5664 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5644 Remote Similarity NPD2257 Approved
0.5641 Remote Similarity NPD8301 Approved
0.5641 Remote Similarity NPD5225 Approved
0.5641 Remote Similarity NPD5226 Approved
0.5641 Remote Similarity NPD5224 Approved
0.5641 Remote Similarity NPD8300 Approved
0.5641 Remote Similarity NPD5211 Phase 2
0.5641 Remote Similarity NPD4633 Approved
0.5636 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5636 Remote Similarity NPD6101 Approved
0.5635 Remote Similarity NPD6335 Approved
0.563 Remote Similarity NPD4768 Approved
0.563 Remote Similarity NPD4767 Approved

Structure

External Identifiers

PubChem CID   44584608
ChEMBL   CHEMBL514931
ZINC  

Physicochemical Properties

Molecular Weight:  478.26
ALogP:  -0.4641
MLogP:  3.44
XLogP:  5.142
# Rotatable Bonds:  12
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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