Natural Product: NPC477721

Natural Product ID:  NPC477721
Common Name:   n.a.
IUPAC Name:   [(1R,3R,4aR,4bS,10aS,12aS)-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
Synonyms:  
Molecular Formula:   C27H40O6
Standard InCHIKey:  RVWQZLJUVIFAOY-HTAWZIAISA-N
Standard InCHI:  InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20?,21?,23?,24-,26-,27-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1O[C@H](C[C@@H]2[C@@H]1CCC1[C@@]2(C)CCC2[C@]1(C)CCCC2(C)C)C1=CC(=O)OC1O
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
NPO3351 Petrosaspongia nigra Species Thorectidae Eukaryota the southern coast of New Caledonia 1987-NOV; 1988-DEC PMID[9599251]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4422 Individual Protein Phospholipase A2 (Bee) Apis mellifera Activity = 34.8 % 9599251
NPT2586 Individual Protein Phospholipase A2, acidic Naja naja Activity = 5.6 % 9599251
NPT2 Others Unspecified Activity = 0 % 9599251
NPT545 Individual Protein Phospholipase A2 group 1B Homo sapiens Activity = 59 % 9599251
NPT545 Individual Protein Phospholipase A2 group 1B Homo sapiens IC50 = 3700 nM 9599251

  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 NPC477721 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 NPC477716
0.9892 High Similarity NPC477717
0.9783 High Similarity NPC477718
0.9783 High Similarity NPC477719
0.9457 High Similarity NPC477722
0.9043 High Similarity NPC469697
0.8913 High Similarity NPC472809
0.8913 High Similarity NPC472810
0.8866 High Similarity NPC275086
0.8866 High Similarity NPC325229
0.8854 High Similarity NPC162346
0.8842 High Similarity NPC104925
0.8842 High Similarity NPC298973
0.8824 High Similarity NPC476759
0.8817 High Similarity NPC470734
0.8776 High Similarity NPC324841
0.8763 High Similarity NPC51499
0.8738 High Similarity NPC476766
0.8725 High Similarity NPC476765
0.871 High Similarity NPC474629
0.87 High Similarity NPC45897
0.8646 High Similarity NPC324078
0.8641 High Similarity NPC475030
0.8632 High Similarity NPC329842
0.8586 High Similarity NPC477971
0.8586 High Similarity NPC20113
0.8586 High Similarity NPC228251
0.8586 High Similarity NPC477972
0.8586 High Similarity NPC219285
0.8586 High Similarity NPC161527
0.8586 High Similarity NPC477968
0.8585 High Similarity NPC84949
0.8585 High Similarity NPC69576
0.8585 High Similarity NPC31354
0.8585 High Similarity NPC471633
0.8544 High Similarity NPC219900
0.8544 High Similarity NPC392
0.8544 High Similarity NPC177524
0.8542 High Similarity NPC472812
0.8515 High Similarity NPC120009
0.8515 High Similarity NPC281378
0.8505 High Similarity NPC193382
0.8505 High Similarity NPC99620
0.8505 High Similarity NPC5311
0.8505 High Similarity NPC310341
0.8505 High Similarity NPC199428
0.8491 Intermediate Similarity NPC473159
0.8462 Intermediate Similarity NPC206618
0.8447 Intermediate Similarity NPC471205
0.8438 Intermediate Similarity NPC472811
0.8431 Intermediate Similarity NPC476764
0.8431 Intermediate Similarity NPC476763
0.8426 Intermediate Similarity NPC87250
0.8426 Intermediate Similarity NPC471355
0.8426 Intermediate Similarity NPC93883
0.8426 Intermediate Similarity NPC157376
0.8426 Intermediate Similarity NPC99728
0.8426 Intermediate Similarity NPC50305
0.8426 Intermediate Similarity NPC471353
0.8426 Intermediate Similarity NPC474418
0.8426 Intermediate Similarity NPC473852
0.8426 Intermediate Similarity NPC77319
0.8426 Intermediate Similarity NPC243196
0.8426 Intermediate Similarity NPC471354
0.8426 Intermediate Similarity NPC244402
0.8426 Intermediate Similarity NPC152615
0.8426 Intermediate Similarity NPC84987
0.8426 Intermediate Similarity NPC142066
0.8426 Intermediate Similarity NPC309034
0.8426 Intermediate Similarity NPC34390
0.8426 Intermediate Similarity NPC196429
0.8426 Intermediate Similarity NPC158344
0.8426 Intermediate Similarity NPC290693
0.8426 Intermediate Similarity NPC27507
0.8426 Intermediate Similarity NPC471351
0.8416 Intermediate Similarity NPC121423
0.8416 Intermediate Similarity NPC472815
0.84 Intermediate Similarity NPC476767
0.8387 Intermediate Similarity NPC42586
0.8387 Intermediate Similarity NPC473251
0.8384 Intermediate Similarity NPC155319
0.8384 Intermediate Similarity NPC239547
0.8384 Intermediate Similarity NPC309503
0.8384 Intermediate Similarity NPC98112
0.8384 Intermediate Similarity NPC96597
0.8384 Intermediate Similarity NPC91197
0.8384 Intermediate Similarity NPC125551
0.837 Intermediate Similarity NPC311070
0.8367 Intermediate Similarity NPC472441
0.8365 Intermediate Similarity NPC38948
0.8365 Intermediate Similarity NPC325054
0.835 Intermediate Similarity NPC476760
0.835 Intermediate Similarity NPC51719
0.835 Intermediate Similarity NPC476761
0.835 Intermediate Similarity NPC476762
0.835 Intermediate Similarity NPC218158
0.8349 Intermediate Similarity NPC83287
0.8333 Intermediate Similarity NPC78973
0.8317 Intermediate Similarity NPC198992
0.8317 Intermediate Similarity NPC11974
0.8317 Intermediate Similarity NPC471075
0.8288 Intermediate Similarity NPC40749
0.8286 Intermediate Similarity NPC31522
0.8283 Intermediate Similarity NPC8954
0.8283 Intermediate Similarity NPC94905
0.8273 Intermediate Similarity NPC32177
0.8273 Intermediate Similarity NPC292467
0.8273 Intermediate Similarity NPC470897
0.8273 Intermediate Similarity NPC55532
0.8273 Intermediate Similarity NPC268326
0.8273 Intermediate Similarity NPC30483
0.8273 Intermediate Similarity NPC469756
0.8273 Intermediate Similarity NPC44899
0.8273 Intermediate Similarity NPC29639
0.8273 Intermediate Similarity NPC153085
0.8273 Intermediate Similarity NPC5883
0.8273 Intermediate Similarity NPC236973
0.8273 Intermediate Similarity NPC329905
0.8273 Intermediate Similarity NPC304260
0.8269 Intermediate Similarity NPC122816
0.8269 Intermediate Similarity NPC475074
0.8265 Intermediate Similarity NPC470255
0.8265 Intermediate Similarity NPC105490
0.8257 Intermediate Similarity NPC474483
0.8257 Intermediate Similarity NPC203862
0.8247 Intermediate Similarity NPC477122
0.8235 Intermediate Similarity NPC476769
0.8218 Intermediate Similarity NPC477720
0.8218 Intermediate Similarity NPC251680
0.8208 Intermediate Similarity NPC177047
0.82 Intermediate Similarity NPC475709
0.82 Intermediate Similarity NPC97867
0.8198 Intermediate Similarity NPC72260
0.8198 Intermediate Similarity NPC470312
0.8198 Intermediate Similarity NPC474466
0.8198 Intermediate Similarity NPC475556
0.8198 Intermediate Similarity NPC475136
0.8198 Intermediate Similarity NPC475629
0.8191 Intermediate Similarity NPC472442
0.819 Intermediate Similarity NPC300614
0.819 Intermediate Similarity NPC90946
0.819 Intermediate Similarity NPC470024
0.8182 Intermediate Similarity NPC100892
0.8182 Intermediate Similarity NPC477970
0.8182 Intermediate Similarity NPC477969
0.8182 Intermediate Similarity NPC276110
0.8182 Intermediate Similarity NPC135224
0.8173 Intermediate Similarity NPC239961
0.8173 Intermediate Similarity NPC82251
0.8173 Intermediate Similarity NPC472818
0.8172 Intermediate Similarity NPC42476
0.8172 Intermediate Similarity NPC472440
0.8165 Intermediate Similarity NPC207637
0.8163 Intermediate Similarity NPC472640
0.8163 Intermediate Similarity NPC472641
0.8163 Intermediate Similarity NPC474835
0.8163 Intermediate Similarity NPC7349
0.8155 Intermediate Similarity NPC187302
0.8155 Intermediate Similarity NPC196471
0.8155 Intermediate Similarity NPC189588
0.8155 Intermediate Similarity NPC97487
0.8155 Intermediate Similarity NPC10232
0.8148 Intermediate Similarity NPC264153
0.8148 Intermediate Similarity NPC157441
0.8144 Intermediate Similarity NPC477782
0.8137 Intermediate Similarity NPC280991
0.8137 Intermediate Similarity NPC222875
0.8137 Intermediate Similarity NPC247701
0.8137 Intermediate Similarity NPC25177
0.8137 Intermediate Similarity NPC21568
0.8137 Intermediate Similarity NPC268829
0.8137 Intermediate Similarity NPC295110
0.8137 Intermediate Similarity NPC285231
0.8125 Intermediate Similarity NPC475590
0.8125 Intermediate Similarity NPC472378
0.8125 Intermediate Similarity NPC474908
0.8125 Intermediate Similarity NPC475419
0.8125 Intermediate Similarity NPC314535
0.8125 Intermediate Similarity NPC173555
0.8125 Intermediate Similarity NPC475219
0.8125 Intermediate Similarity NPC120390
0.8125 Intermediate Similarity NPC231518
0.8119 Intermediate Similarity NPC474440
0.8108 Intermediate Similarity NPC470914
0.8105 Intermediate Similarity NPC131813
0.81 Intermediate Similarity NPC165632
0.8095 Intermediate Similarity NPC109376
0.8095 Intermediate Similarity NPC472820
0.8085 Intermediate Similarity NPC471302
0.8081 Intermediate Similarity NPC128488
0.8081 Intermediate Similarity NPC211238
0.8081 Intermediate Similarity NPC304968
0.8081 Intermediate Similarity NPC189513
0.8081 Intermediate Similarity NPC474554
0.8077 Intermediate Similarity NPC471937
0.8077 Intermediate Similarity NPC472819
0.8077 Intermediate Similarity NPC470768
0.8065 Intermediate Similarity NPC471298
0.8061 Intermediate Similarity NPC302584
0.8061 Intermediate Similarity NPC477783

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477721 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
0.8544 High Similarity NPD6686 Approved
0.8349 Intermediate Similarity NPD7327 Approved
0.8349 Intermediate Similarity NPD7328 Approved
0.8273 Intermediate Similarity NPD7516 Approved
0.8218 Intermediate Similarity NPD7640 Approved
0.8218 Intermediate Similarity NPD7639 Approved
0.8198 Intermediate Similarity NPD8294 Approved
0.8198 Intermediate Similarity NPD8377 Approved
0.8125 Intermediate Similarity NPD8033 Approved
0.8125 Intermediate Similarity NPD8335 Approved
0.8125 Intermediate Similarity NPD8378 Approved
0.8125 Intermediate Similarity NPD8380 Approved
0.8125 Intermediate Similarity NPD8296 Approved
0.8125 Intermediate Similarity NPD8379 Approved
0.8119 Intermediate Similarity NPD7638 Approved
0.7895 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7845 Intermediate Similarity NPD7507 Approved
0.7807 Intermediate Similarity NPD7503 Approved
0.7757 Intermediate Similarity NPD6412 Phase 2
0.7647 Intermediate Similarity NPD7319 Approved
0.7547 Intermediate Similarity NPD7632 Discontinued
0.7345 Intermediate Similarity NPD8133 Approved
0.7264 Intermediate Similarity NPD4225 Approved
0.7143 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD8328 Phase 3
0.7048 Intermediate Similarity NPD7748 Approved
0.7019 Intermediate Similarity NPD7637 Suspended
0.7019 Intermediate Similarity NPD7515 Phase 2
0.6991 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6991 Remote Similarity NPD8132 Clinical (unspecified phase)
0.699 Remote Similarity NPD6051 Approved
0.6944 Remote Similarity NPD8029 Clinical (unspecified phase)
0.69 Remote Similarity NPD6695 Phase 3
0.6893 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6864 Remote Similarity NPD7115 Discovery
0.6855 Remote Similarity NPD7736 Approved
0.6852 Remote Similarity NPD7902 Approved
0.6852 Remote Similarity NPD6083 Phase 2
0.6852 Remote Similarity NPD6084 Phase 2
0.6837 Remote Similarity NPD7645 Phase 2
0.6832 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6818 Remote Similarity NPD5344 Discontinued
0.6783 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6762 Remote Similarity NPD46 Approved
0.6762 Remote Similarity NPD6698 Approved
0.6724 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6723 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6699 Remote Similarity NPD7334 Approved
0.6699 Remote Similarity NPD7521 Approved
0.6699 Remote Similarity NPD6684 Approved
0.6699 Remote Similarity NPD6409 Approved
0.6699 Remote Similarity NPD7146 Approved
0.6699 Remote Similarity NPD5330 Approved
0.6667 Remote Similarity NPD6053 Discontinued
0.6667 Remote Similarity NPD6882 Approved
0.6667 Remote Similarity NPD6929 Approved
0.664 Remote Similarity NPD8293 Discontinued
0.6639 Remote Similarity NPD8513 Phase 3
0.6639 Remote Similarity NPD8517 Approved
0.6639 Remote Similarity NPD8516 Approved
0.6639 Remote Similarity NPD8515 Approved
0.6636 Remote Similarity NPD6399 Phase 3
0.6635 Remote Similarity NPD7524 Approved
0.6635 Remote Similarity NPD7750 Discontinued
0.6618 Remote Similarity NPD7625 Phase 1
0.6604 Remote Similarity NPD7838 Discovery
0.66 Remote Similarity NPD6931 Approved
0.66 Remote Similarity NPD7525 Registered
0.66 Remote Similarity NPD6930 Phase 2
0.6585 Remote Similarity NPD6370 Approved
0.6579 Remote Similarity NPD5739 Approved
0.6579 Remote Similarity NPD7128 Approved
0.6579 Remote Similarity NPD6675 Approved
0.6579 Remote Similarity NPD6402 Approved
0.6577 Remote Similarity NPD6648 Approved
0.6574 Remote Similarity NPD7900 Approved
0.6574 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6672 Approved
0.6571 Remote Similarity NPD6903 Approved
0.6571 Remote Similarity NPD5737 Approved
0.6522 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6514 Remote Similarity NPD5695 Phase 3
0.6505 Remote Similarity NPD3665 Phase 1
0.6505 Remote Similarity NPD3133 Approved
0.6505 Remote Similarity NPD3666 Approved
0.6486 Remote Similarity NPD5696 Approved
0.6484 Remote Similarity NPD6914 Discontinued
0.6481 Remote Similarity NPD5778 Approved
0.6481 Remote Similarity NPD5779 Approved
0.648 Remote Similarity NPD7492 Approved
0.6476 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6466 Remote Similarity NPD7320 Approved
0.6466 Remote Similarity NPD6881 Approved
0.6466 Remote Similarity NPD6899 Approved
0.6465 Remote Similarity NPD5776 Phase 2
0.6465 Remote Similarity NPD6925 Approved
0.6446 Remote Similarity NPD6009 Approved
0.6442 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6436 Remote Similarity NPD7332 Phase 2
0.6436 Remote Similarity NPD7514 Phase 3
0.6429 Remote Similarity NPD6942 Approved
0.6429 Remote Similarity NPD6616 Approved
0.6429 Remote Similarity NPD7339 Approved
0.6423 Remote Similarity NPD6054 Approved
0.6423 Remote Similarity NPD6059 Approved
0.641 Remote Similarity NPD6372 Approved
0.641 Remote Similarity NPD6373 Approved
0.64 Remote Similarity NPD6067 Discontinued
0.64 Remote Similarity NPD7145 Approved
0.6389 Remote Similarity NPD7087 Discontinued
0.6389 Remote Similarity NPD5693 Phase 1
0.6389 Remote Similarity NPD6411 Approved
0.6389 Remote Similarity NPD8035 Phase 2
0.6389 Remote Similarity NPD8034 Phase 2
0.6381 Remote Similarity NPD3618 Phase 1
0.6379 Remote Similarity NPD5701 Approved
0.6379 Remote Similarity NPD5697 Approved
0.6378 Remote Similarity NPD7078 Approved
0.6373 Remote Similarity NPD6902 Approved
0.6364 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6356 Remote Similarity NPD7290 Approved
0.6356 Remote Similarity NPD6883 Approved
0.6356 Remote Similarity NPD6371 Approved
0.6356 Remote Similarity NPD7102 Approved
0.6355 Remote Similarity NPD4753 Phase 2
0.6355 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6355 Remote Similarity NPD5328 Approved
0.6346 Remote Similarity NPD4786 Approved
0.6325 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6311 Remote Similarity NPD3667 Approved
0.6303 Remote Similarity NPD6650 Approved
0.6303 Remote Similarity NPD8130 Phase 1
0.6303 Remote Similarity NPD6617 Approved
0.6303 Remote Similarity NPD6869 Approved
0.6303 Remote Similarity NPD6649 Approved
0.6303 Remote Similarity NPD6847 Approved
0.6296 Remote Similarity NPD5785 Approved
0.6286 Remote Similarity NPD6893 Approved
0.6286 Remote Similarity NPD1694 Approved
0.6275 Remote Similarity NPD6928 Phase 2
0.6271 Remote Similarity NPD6012 Approved
0.6271 Remote Similarity NPD6014 Approved
0.6271 Remote Similarity NPD6013 Approved
0.625 Remote Similarity NPD8297 Approved
0.624 Remote Similarity NPD6016 Approved
0.624 Remote Similarity NPD6015 Approved
0.6239 Remote Similarity NPD6079 Approved
0.6226 Remote Similarity NPD4519 Discontinued
0.6226 Remote Similarity NPD4623 Approved
0.6214 Remote Similarity NPD6898 Phase 1
0.6204 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6204 Remote Similarity NPD6080 Approved
0.6204 Remote Similarity NPD6904 Approved
0.6204 Remote Similarity NPD6673 Approved
0.6204 Remote Similarity NPD6101 Approved
0.6198 Remote Similarity NPD4632 Approved
0.619 Remote Similarity NPD5988 Approved
0.6186 Remote Similarity NPD6011 Approved
0.6182 Remote Similarity NPD8171 Discontinued
0.6176 Remote Similarity NPD4195 Approved
0.6174 Remote Similarity NPD5211 Phase 2
0.6168 Remote Similarity NPD3573 Approved
0.6168 Remote Similarity NPD4251 Approved
0.6168 Remote Similarity NPD4250 Approved
0.6167 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6162 Remote Similarity NPD6926 Approved
0.6162 Remote Similarity NPD6924 Approved
0.6161 Remote Similarity NPD7839 Suspended
0.616 Remote Similarity NPD6319 Approved
0.6154 Remote Similarity NPD6008 Approved
0.6139 Remote Similarity NPD6932 Approved
0.6132 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6117 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4755 Approved
0.6095 Remote Similarity NPD7154 Phase 3
0.6078 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6078 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6075 Remote Similarity NPD4249 Approved
0.6075 Remote Similarity NPD5279 Phase 3
0.6071 Remote Similarity NPD4629 Approved
0.6071 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6071 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6071 Remote Similarity NPD5210 Approved
0.6068 Remote Similarity NPD5141 Approved
0.604 Remote Similarity NPD6933 Approved
0.6036 Remote Similarity NPD4202 Approved
0.6032 Remote Similarity NPD7741 Discontinued
0.6019 Remote Similarity NPD6683 Phase 2
0.6018 Remote Similarity NPD5222 Approved
0.6018 Remote Similarity NPD7614 Phase 1
0.6018 Remote Similarity NPD4697 Phase 3
0.6018 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6018 Remote Similarity NPD5221 Approved
0.6017 Remote Similarity NPD4211 Phase 1
0.6017 Remote Similarity NPD6640 Phase 3
0.6016 Remote Similarity NPD7604 Phase 2
0.6 Remote Similarity NPD4221 Approved
0.6 Remote Similarity NPD5286 Approved
0.6 Remote Similarity NPD4700 Approved
0.6 Remote Similarity NPD4223 Phase 3

Structure

External Identifiers

PubChem CID   21774719
ChEMBL   CHEMBL512001
ZINC  

Physicochemical Properties

Molecular Weight:  460.28
ALogP:  1.3708
MLogP:  3.77
XLogP:  7.901
# Rotatable Bonds:  9
Polar Surface Area:  82.06
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  33

Download Data

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