Natural Product: NPC96268

Natural Product ID:  NPC96268
Common Name:   n.a.
IUPAC Name:  
Synonyms:   1Alpha,6Alpha-Diacetoxyjungermannenone C
Molecular Formula:   C24H32O6
Standard InCHIKey:  QPXTVGNCBLYFBX-GPMMHRFPSA-N
Standard InCHI:  InChI=1S/C24H32O6/c1-11-15-9-14-10-16(29-12(2)25)22-23(4,5)8-7-17(30-13(3)26)24(22,6)19(14)18(20(11)27)21(15)28/h15-18,21-22,28H,1,7-10H2,2-6H3/t15-,16+,17+,18+,21+,22-,24+/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1CC2=C([C@]3([C@H]1C(C)(C)CC[C@@H]3OC(=O)C)C)[C@@H]1[C@H]([C@H](C2)C(=C)C1=O)O
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
NPO33117 jungermannia atrobrunnea Species Jungermanniaceae Eukaryota PMID[18665642]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 128 ug/ml 23131412

  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 NPC96268 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
0.9896 High Similarity NPC159442
0.91 High Similarity NPC87927
0.9091 High Similarity NPC289148
0.9091 High Similarity NPC52899
0.9091 High Similarity NPC163963
0.9082 High Similarity NPC471038
0.9 High Similarity NPC88203
0.9 High Similarity NPC286519
0.9 High Similarity NPC304832
0.9 High Similarity NPC76866
0.9 High Similarity NPC214946
0.9 High Similarity NPC148628
0.9 High Similarity NPC246736
0.899 High Similarity NPC287676
0.8942 High Similarity NPC197428
0.89 High Similarity NPC46848
0.8889 High Similarity NPC16911
0.8889 High Similarity NPC474793
0.8889 High Similarity NPC78427
0.8878 High Similarity NPC200054
0.8878 High Similarity NPC329910
0.8878 High Similarity NPC29410
0.8824 High Similarity NPC98603
0.8812 High Similarity NPC136289
0.8812 High Similarity NPC275990
0.8785 High Similarity NPC243354
0.8776 High Similarity NPC470232
0.8776 High Similarity NPC98639
0.8776 High Similarity NPC470229
0.8776 High Similarity NPC470016
0.8776 High Similarity NPC317586
0.8776 High Similarity NPC48330
0.875 High Similarity NPC218123
0.875 High Similarity NPC112895
0.875 High Similarity NPC231278
0.8738 High Similarity NPC278628
0.8738 High Similarity NPC231530
0.8725 High Similarity NPC216114
0.8725 High Similarity NPC209298
0.8725 High Similarity NPC122811
0.8725 High Similarity NPC277074
0.8725 High Similarity NPC140723
0.8713 High Similarity NPC81530
0.8713 High Similarity NPC236585
0.8713 High Similarity NPC473514
0.87 High Similarity NPC28864
0.87 High Similarity NPC20479
0.87 High Similarity NPC38296
0.87 High Similarity NPC98837
0.87 High Similarity NPC162459
0.87 High Similarity NPC38471
0.8692 High Similarity NPC194273
0.8692 High Similarity NPC202889
0.8692 High Similarity NPC52634
0.8692 High Similarity NPC472926
0.8687 High Similarity NPC42042
0.8687 High Similarity NPC13949
0.8687 High Similarity NPC173272
0.8673 High Similarity NPC475118
0.8673 High Similarity NPC470385
0.8673 High Similarity NPC470386
0.8673 High Similarity NPC47853
0.8673 High Similarity NPC166906
0.8654 High Similarity NPC472925
0.8641 High Similarity NPC202793
0.8641 High Similarity NPC84928
0.8641 High Similarity NPC28656
0.8641 High Similarity NPC474558
0.8627 High Similarity NPC475558
0.8627 High Similarity NPC473788
0.8624 High Similarity NPC472927
0.8614 High Similarity NPC267921
0.8614 High Similarity NPC470388
0.8614 High Similarity NPC293866
0.8598 High Similarity NPC71348
0.8586 High Similarity NPC184848
0.8586 High Similarity NPC69548
0.8586 High Similarity NPC210214
0.8571 High Similarity NPC273155
0.8571 High Similarity NPC94529
0.8571 High Similarity NPC206810
0.8571 High Similarity NPC211224
0.8558 High Similarity NPC138908
0.8558 High Similarity NPC200957
0.8558 High Similarity NPC37600
0.8544 High Similarity NPC96217
0.8544 High Similarity NPC55872
0.8544 High Similarity NPC139347
0.8532 High Similarity NPC270958
0.8529 High Similarity NPC252614
0.8529 High Similarity NPC472924
0.8529 High Similarity NPC471790
0.8529 High Similarity NPC148279
0.8515 High Similarity NPC26270
0.8515 High Similarity NPC114274
0.8515 High Similarity NPC89099
0.8505 High Similarity NPC329953
0.8505 High Similarity NPC470281
0.8505 High Similarity NPC471243
0.8505 High Similarity NPC472928
0.85 High Similarity NPC305483
0.85 High Similarity NPC328162
0.85 High Similarity NPC95565
0.85 High Similarity NPC120708
0.85 High Similarity NPC96859
0.85 High Similarity NPC470387
0.8485 Intermediate Similarity NPC302008
0.8485 Intermediate Similarity NPC191094
0.8476 Intermediate Similarity NPC176949
0.8476 Intermediate Similarity NPC166993
0.8476 Intermediate Similarity NPC201908
0.8469 Intermediate Similarity NPC297265
0.8469 Intermediate Similarity NPC470230
0.8469 Intermediate Similarity NPC476168
0.8469 Intermediate Similarity NPC211403
0.8469 Intermediate Similarity NPC250753
0.8469 Intermediate Similarity NPC198242
0.8469 Intermediate Similarity NPC23434
0.8468 Intermediate Similarity NPC472933
0.8462 Intermediate Similarity NPC13149
0.8462 Intermediate Similarity NPC29705
0.8462 Intermediate Similarity NPC477812
0.8447 Intermediate Similarity NPC22388
0.8447 Intermediate Similarity NPC475803
0.8447 Intermediate Similarity NPC309388
0.844 Intermediate Similarity NPC470953
0.8431 Intermediate Similarity NPC476274
0.8431 Intermediate Similarity NPC218383
0.8431 Intermediate Similarity NPC476933
0.8431 Intermediate Similarity NPC316964
0.8426 Intermediate Similarity NPC474927
0.8416 Intermediate Similarity NPC320306
0.8416 Intermediate Similarity NPC108078
0.8416 Intermediate Similarity NPC10864
0.8411 Intermediate Similarity NPC471093
0.84 Intermediate Similarity NPC84018
0.84 Intermediate Similarity NPC138245
0.84 Intermediate Similarity NPC231060
0.84 Intermediate Similarity NPC469599
0.8396 Intermediate Similarity NPC189075
0.8396 Intermediate Similarity NPC275539
0.8384 Intermediate Similarity NPC144739
0.8384 Intermediate Similarity NPC294263
0.8384 Intermediate Similarity NPC181594
0.8381 Intermediate Similarity NPC323834
0.8381 Intermediate Similarity NPC295366
0.8381 Intermediate Similarity NPC102352
0.8381 Intermediate Similarity NPC4115
0.8378 Intermediate Similarity NPC118638
0.8367 Intermediate Similarity NPC80401
0.8365 Intermediate Similarity NPC95899
0.8365 Intermediate Similarity NPC95585
0.8365 Intermediate Similarity NPC236390
0.8365 Intermediate Similarity NPC282233
0.8365 Intermediate Similarity NPC469985
0.8365 Intermediate Similarity NPC470310
0.8364 Intermediate Similarity NPC476963
0.8351 Intermediate Similarity NPC242864
0.8351 Intermediate Similarity NPC471724
0.835 Intermediate Similarity NPC14634
0.835 Intermediate Similarity NPC476240
0.835 Intermediate Similarity NPC476223
0.835 Intermediate Similarity NPC253886
0.835 Intermediate Similarity NPC121218
0.835 Intermediate Similarity NPC224720
0.8349 Intermediate Similarity NPC471252
0.8349 Intermediate Similarity NPC962
0.8349 Intermediate Similarity NPC320118
0.8333 Intermediate Similarity NPC213320
0.8333 Intermediate Similarity NPC118860
0.8333 Intermediate Similarity NPC477813
0.8333 Intermediate Similarity NPC29505
0.8333 Intermediate Similarity NPC214797
0.8333 Intermediate Similarity NPC231589
0.8333 Intermediate Similarity NPC477854
0.8319 Intermediate Similarity NPC46570
0.8318 Intermediate Similarity NPC469744
0.8318 Intermediate Similarity NPC304495
0.8318 Intermediate Similarity NPC286174
0.8318 Intermediate Similarity NPC77947
0.8318 Intermediate Similarity NPC241927
0.8318 Intermediate Similarity NPC258543
0.8318 Intermediate Similarity NPC102741
0.8317 Intermediate Similarity NPC7124
0.8317 Intermediate Similarity NPC328371
0.8304 Intermediate Similarity NPC473203
0.8304 Intermediate Similarity NPC476960
0.8302 Intermediate Similarity NPC144854
0.8302 Intermediate Similarity NPC469746
0.8302 Intermediate Similarity NPC3316
0.8302 Intermediate Similarity NPC96333
0.8302 Intermediate Similarity NPC220974
0.8302 Intermediate Similarity NPC88833
0.8302 Intermediate Similarity NPC471474
0.8302 Intermediate Similarity NPC59530
0.8302 Intermediate Similarity NPC186054
0.8302 Intermediate Similarity NPC110496
0.83 Intermediate Similarity NPC261333
0.83 Intermediate Similarity NPC91772
0.83 Intermediate Similarity NPC289539

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC96268 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
0.8224 Intermediate Similarity NPD6881 Approved
0.8224 Intermediate Similarity NPD6899 Approved
0.8208 Intermediate Similarity NPD6008 Approved
0.8208 Intermediate Similarity NPD6402 Approved
0.8208 Intermediate Similarity NPD6675 Approved
0.8208 Intermediate Similarity NPD5739 Approved
0.8208 Intermediate Similarity NPD7128 Approved
0.82 Intermediate Similarity NPD6399 Phase 3
0.8165 Intermediate Similarity NPD6649 Approved
0.8165 Intermediate Similarity NPD6650 Approved
0.8148 Intermediate Similarity NPD6372 Approved
0.8148 Intermediate Similarity NPD6373 Approved
0.8131 Intermediate Similarity NPD5697 Approved
0.8073 Intermediate Similarity NPD7290 Approved
0.8073 Intermediate Similarity NPD7102 Approved
0.8073 Intermediate Similarity NPD6883 Approved
0.807 Intermediate Similarity NPD6319 Approved
0.8056 Intermediate Similarity NPD6011 Approved
0.8056 Intermediate Similarity NPD7320 Approved
0.8018 Intermediate Similarity NPD4632 Approved
0.8 Intermediate Similarity NPD6869 Approved
0.8 Intermediate Similarity NPD8130 Phase 1
0.8 Intermediate Similarity NPD6617 Approved
0.8 Intermediate Similarity NPD6847 Approved
0.7982 Intermediate Similarity NPD6013 Approved
0.7982 Intermediate Similarity NPD6014 Approved
0.7982 Intermediate Similarity NPD6012 Approved
0.7963 Intermediate Similarity NPD5701 Approved
0.7949 Intermediate Similarity NPD7492 Approved
0.7928 Intermediate Similarity NPD6882 Approved
0.7928 Intermediate Similarity NPD8297 Approved
0.7921 Intermediate Similarity NPD6079 Approved
0.7913 Intermediate Similarity NPD6054 Approved
0.79 Intermediate Similarity NPD5328 Approved
0.7881 Intermediate Similarity NPD6616 Approved
0.7838 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD7078 Approved
0.7807 Intermediate Similarity NPD6009 Approved
0.7778 Intermediate Similarity NPD6370 Approved
0.7759 Intermediate Similarity NPD6059 Approved
0.775 Intermediate Similarity NPD7736 Approved
0.7748 Intermediate Similarity NPD4634 Approved
0.7745 Intermediate Similarity NPD6411 Approved
0.7736 Intermediate Similarity NPD4696 Approved
0.7736 Intermediate Similarity NPD5285 Approved
0.7736 Intermediate Similarity NPD5286 Approved
0.7714 Intermediate Similarity NPD4755 Approved
0.7714 Intermediate Similarity NPD7902 Approved
0.7712 Intermediate Similarity NPD7604 Phase 2
0.7692 Intermediate Similarity NPD6015 Approved
0.7692 Intermediate Similarity NPD5983 Phase 2
0.7692 Intermediate Similarity NPD6016 Approved
0.7667 Intermediate Similarity NPD8293 Discontinued
0.7664 Intermediate Similarity NPD5223 Approved
0.7652 Intermediate Similarity NPD7115 Discovery
0.7642 Intermediate Similarity NPD7638 Approved
0.7627 Intermediate Similarity NPD5988 Approved
0.7619 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD5221 Approved
0.7619 Intermediate Similarity NPD5222 Approved
0.7619 Intermediate Similarity NPD4697 Phase 3
0.76 Intermediate Similarity NPD3618 Phase 1
0.7596 Intermediate Similarity NPD7748 Approved
0.7593 Intermediate Similarity NPD5224 Approved
0.7593 Intermediate Similarity NPD5225 Approved
0.7593 Intermediate Similarity NPD4633 Approved
0.7593 Intermediate Similarity NPD5226 Approved
0.7593 Intermediate Similarity NPD5211 Phase 2
0.7586 Intermediate Similarity NPD6335 Approved
0.7583 Intermediate Similarity NPD6336 Discontinued
0.7576 Intermediate Similarity NPD4786 Approved
0.7573 Intermediate Similarity NPD7515 Phase 2
0.7573 Intermediate Similarity NPD8034 Phase 2
0.7573 Intermediate Similarity NPD8035 Phase 2
0.757 Intermediate Similarity NPD7639 Approved
0.757 Intermediate Similarity NPD7640 Approved
0.757 Intermediate Similarity NPD4700 Approved
0.7565 Intermediate Similarity NPD6274 Approved
0.7549 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7549 Intermediate Similarity NPD6101 Approved
0.7547 Intermediate Similarity NPD6083 Phase 2
0.7547 Intermediate Similarity NPD5173 Approved
0.7547 Intermediate Similarity NPD6084 Phase 2
0.7524 Intermediate Similarity NPD5695 Phase 3
0.7523 Intermediate Similarity NPD5174 Approved
0.7523 Intermediate Similarity NPD5175 Approved
0.7521 Intermediate Similarity NPD7101 Approved
0.7521 Intermediate Similarity NPD7100 Approved
0.75 Intermediate Similarity NPD5779 Approved
0.75 Intermediate Similarity NPD5778 Approved
0.75 Intermediate Similarity NPD6317 Approved
0.75 Intermediate Similarity NPD4202 Approved
0.7455 Intermediate Similarity NPD5141 Approved
0.7436 Intermediate Similarity NPD6314 Approved
0.7436 Intermediate Similarity NPD6313 Approved
0.7429 Intermediate Similarity NPD7900 Approved
0.7429 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD7146 Approved
0.7426 Intermediate Similarity NPD5330 Approved
0.7426 Intermediate Similarity NPD6409 Approved
0.7426 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD6684 Approved
0.7426 Intermediate Similarity NPD7334 Approved
0.7426 Intermediate Similarity NPD7521 Approved
0.7417 Intermediate Similarity NPD8328 Phase 3
0.7414 Intermediate Similarity NPD6868 Approved
0.7404 Intermediate Similarity NPD5284 Approved
0.7404 Intermediate Similarity NPD5281 Approved
0.7395 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD3667 Approved
0.7364 Intermediate Similarity NPD4754 Approved
0.7358 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD6412 Phase 2
0.7317 Intermediate Similarity NPD6033 Approved
0.7315 Intermediate Similarity NPD5696 Approved
0.7304 Intermediate Similarity NPD6053 Discontinued
0.7282 Intermediate Similarity NPD6903 Approved
0.7282 Intermediate Similarity NPD6672 Approved
0.7282 Intermediate Similarity NPD5737 Approved
0.7282 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD7319 Approved
0.7257 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7257 Intermediate Similarity NPD5128 Approved
0.7257 Intermediate Similarity NPD4730 Approved
0.7257 Intermediate Similarity NPD4729 Approved
0.725 Intermediate Similarity NPD6908 Approved
0.725 Intermediate Similarity NPD6909 Approved
0.7232 Intermediate Similarity NPD4767 Approved
0.7232 Intermediate Similarity NPD4768 Approved
0.7228 Intermediate Similarity NPD3133 Approved
0.7228 Intermediate Similarity NPD3665 Phase 1
0.7228 Intermediate Similarity NPD3666 Approved
0.7184 Intermediate Similarity NPD3573 Approved
0.7156 Intermediate Similarity NPD4225 Approved
0.7154 Intermediate Similarity NPD7507 Approved
0.713 Intermediate Similarity NPD5249 Phase 3
0.713 Intermediate Similarity NPD5251 Approved
0.713 Intermediate Similarity NPD5250 Approved
0.713 Intermediate Similarity NPD5169 Approved
0.713 Intermediate Similarity NPD5247 Approved
0.713 Intermediate Similarity NPD5248 Approved
0.713 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD5135 Approved
0.7117 Intermediate Similarity NPD7632 Discontinued
0.7087 Intermediate Similarity NPD5279 Phase 3
0.7077 Intermediate Similarity NPD6334 Approved
0.7077 Intermediate Similarity NPD6333 Approved
0.7075 Intermediate Similarity NPD6050 Approved
0.7069 Intermediate Similarity NPD5215 Approved
0.7069 Intermediate Similarity NPD5216 Approved
0.7069 Intermediate Similarity NPD5127 Approved
0.7069 Intermediate Similarity NPD5217 Approved
0.7048 Intermediate Similarity NPD6673 Approved
0.7048 Intermediate Similarity NPD4753 Phase 2
0.7048 Intermediate Similarity NPD6904 Approved
0.7048 Intermediate Similarity NPD6080 Approved
0.7043 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD4629 Approved
0.7037 Intermediate Similarity NPD5210 Approved
0.6983 Remote Similarity NPD6371 Approved
0.6983 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6981 Remote Similarity NPD5692 Phase 3
0.6981 Remote Similarity NPD5785 Approved
0.6981 Remote Similarity NPD5207 Approved
0.697 Remote Similarity NPD6115 Approved
0.697 Remote Similarity NPD6118 Approved
0.697 Remote Similarity NPD6697 Approved
0.697 Remote Similarity NPD6114 Approved
0.6961 Remote Similarity NPD4788 Approved
0.6957 Remote Similarity NPD5168 Approved
0.6957 Remote Similarity NPD6686 Approved
0.6944 Remote Similarity NPD6001 Approved
0.6931 Remote Similarity NPD5369 Approved
0.6923 Remote Similarity NPD5690 Phase 2
0.6923 Remote Similarity NPD5786 Approved
0.6923 Remote Similarity NPD6098 Approved
0.6916 Remote Similarity NPD5694 Approved
0.6916 Remote Similarity NPD7637 Suspended
0.6893 Remote Similarity NPD3668 Phase 3
0.6891 Remote Similarity NPD5167 Approved
0.6875 Remote Similarity NPD7260 Phase 2
0.6869 Remote Similarity NPD6116 Phase 1
0.6863 Remote Similarity NPD4221 Approved
0.6863 Remote Similarity NPD6435 Approved
0.6863 Remote Similarity NPD4223 Phase 3
0.6855 Remote Similarity NPD6067 Discontinued
0.6832 Remote Similarity NPD7525 Registered
0.6827 Remote Similarity NPD1694 Approved
0.6827 Remote Similarity NPD5363 Approved
0.6827 Remote Similarity NPD5329 Approved
0.6792 Remote Similarity NPD5208 Approved
0.6789 Remote Similarity NPD5282 Discontinued
0.6768 Remote Similarity NPD6117 Approved
0.6762 Remote Similarity NPD5280 Approved
0.6762 Remote Similarity NPD4694 Approved
0.6759 Remote Similarity NPD5693 Phase 1

Structure

External Identifiers

PubChem CID   25019494
ChEMBL   CHEMBL457851
ZINC  

Physicochemical Properties

Molecular Weight:  416.22
ALogP:  0.3135
MLogP:  3.44
XLogP:  1.2
# Rotatable Bonds:  10
Polar Surface Area:  89.9
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  30

Download Data

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