Natural Product: NPC77971

Natural Product ID:  NPC77971
Common Name:   Monocycloalternarene D
IUPAC Name:   (2E,6E,10E)-12-[(3S,5R)-2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl]-2,6,10-trimethyldodeca-2,6,10-trienoic acid
Synonyms:  
Molecular Formula:   C22H32O6
Standard InCHIKey:  SNQNGOWFRZYHQG-ZTRJIVFBSA-N
Standard InCHI:  InChI=1S/C22H32O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,10-11,18-19,23-24H,5-6,8-9,12-13H2,1-4H3,(H,26,27)/b14-7+,15-11+,16-10+/t18-,19+/m0/s1
Canonical SMILES:  CO[C@@H]1C[C@H](O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/C(=O)O)C)C)C)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
NPO32811 Alternaria sp. JJY-32 Species Pleosporaceae Eukaryota PMID[24128115]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 58000 nM 12617583

  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 NPC77971 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
0.9176 High Similarity NPC471399
0.7979 Intermediate Similarity NPC20066
0.7952 Intermediate Similarity NPC477708
0.7895 Intermediate Similarity NPC300584
0.7857 Intermediate Similarity NPC473536
0.7841 Intermediate Similarity NPC469809
0.7778 Intermediate Similarity NPC472007
0.7738 Intermediate Similarity NPC205615
0.7738 Intermediate Similarity NPC16279
0.7738 Intermediate Similarity NPC256640
0.7717 Intermediate Similarity NPC265856
0.7717 Intermediate Similarity NPC166554
0.7692 Intermediate Similarity NPC472008
0.7667 Intermediate Similarity NPC472009
0.7647 Intermediate Similarity NPC47844
0.7647 Intermediate Similarity NPC141195
0.7586 Intermediate Similarity NPC91332
0.7586 Intermediate Similarity NPC162741
0.7528 Intermediate Similarity NPC477784
0.7528 Intermediate Similarity NPC477785
0.7528 Intermediate Similarity NPC477786
0.75 Intermediate Similarity NPC221510
0.75 Intermediate Similarity NPC159714
0.7475 Intermediate Similarity NPC39996
0.7444 Intermediate Similarity NPC474251
0.7442 Intermediate Similarity NPC272267
0.74 Intermediate Similarity NPC469980
0.74 Intermediate Similarity NPC118902
0.74 Intermediate Similarity NPC104161
0.7391 Intermediate Similarity NPC471738
0.7368 Intermediate Similarity NPC327620
0.7363 Intermediate Similarity NPC182383
0.7363 Intermediate Similarity NPC187529
0.7356 Intermediate Similarity NPC231739
0.7349 Intermediate Similarity NPC291062
0.7349 Intermediate Similarity NPC94743
0.7333 Intermediate Similarity NPC286770
0.7333 Intermediate Similarity NPC229799
0.7333 Intermediate Similarity NPC284472
0.7317 Intermediate Similarity NPC263382
0.7317 Intermediate Similarity NPC146376
0.7317 Intermediate Similarity NPC125578
0.7303 Intermediate Similarity NPC474980
0.7292 Intermediate Similarity NPC121825
0.7283 Intermediate Similarity NPC134885
0.7283 Intermediate Similarity NPC473687
0.7283 Intermediate Similarity NPC47937
0.7283 Intermediate Similarity NPC112685
0.7283 Intermediate Similarity NPC134807
0.7283 Intermediate Similarity NPC219498
0.7283 Intermediate Similarity NPC308412
0.7283 Intermediate Similarity NPC210218
0.7283 Intermediate Similarity NPC204686
0.7263 Intermediate Similarity NPC472010
0.7263 Intermediate Similarity NPC146852
0.7234 Intermediate Similarity NPC280612
0.7229 Intermediate Similarity NPC262673
0.7229 Intermediate Similarity NPC94488
0.7222 Intermediate Similarity NPC310450
0.7222 Intermediate Similarity NPC253364
0.7222 Intermediate Similarity NPC47450
0.7222 Intermediate Similarity NPC474959
0.7222 Intermediate Similarity NPC11383
0.7222 Intermediate Similarity NPC475046
0.7212 Intermediate Similarity NPC471400
0.7204 Intermediate Similarity NPC179659
0.7204 Intermediate Similarity NPC178215
0.72 Intermediate Similarity NPC128733
0.72 Intermediate Similarity NPC133907
0.72 Intermediate Similarity NPC185141
0.72 Intermediate Similarity NPC110443
0.72 Intermediate Similarity NPC46998
0.7195 Intermediate Similarity NPC26500
0.7195 Intermediate Similarity NPC243272
0.7195 Intermediate Similarity NPC99619
0.7188 Intermediate Similarity NPC273579
0.7188 Intermediate Similarity NPC61275
0.7188 Intermediate Similarity NPC288240
0.7188 Intermediate Similarity NPC295204
0.7188 Intermediate Similarity NPC11456
0.7188 Intermediate Similarity NPC469645
0.7188 Intermediate Similarity NPC162205
0.7188 Intermediate Similarity NPC469692
0.7184 Intermediate Similarity NPC469853
0.7184 Intermediate Similarity NPC266514
0.7176 Intermediate Similarity NPC470435
0.7174 Intermediate Similarity NPC231009
0.7174 Intermediate Similarity NPC473651
0.7174 Intermediate Similarity NPC110710
0.7174 Intermediate Similarity NPC132496
0.7174 Intermediate Similarity NPC103284
0.7174 Intermediate Similarity NPC66346
0.7174 Intermediate Similarity NPC286338
0.7174 Intermediate Similarity NPC82795
0.7174 Intermediate Similarity NPC1083
0.7174 Intermediate Similarity NPC107986
0.7174 Intermediate Similarity NPC283085
0.7174 Intermediate Similarity NPC473669
0.7174 Intermediate Similarity NPC473478
0.7174 Intermediate Similarity NPC223871
0.7159 Intermediate Similarity NPC248775
0.7158 Intermediate Similarity NPC477684
0.7143 Intermediate Similarity NPC185256
0.7143 Intermediate Similarity NPC202011
0.7128 Intermediate Similarity NPC48338
0.7128 Intermediate Similarity NPC280621
0.7128 Intermediate Similarity NPC40376
0.7128 Intermediate Similarity NPC233551
0.7128 Intermediate Similarity NPC20339
0.7128 Intermediate Similarity NPC21208
0.7111 Intermediate Similarity NPC112868
0.7108 Intermediate Similarity NPC134385
0.7097 Intermediate Similarity NPC103523
0.7097 Intermediate Similarity NPC69082
0.7097 Intermediate Similarity NPC279267
0.7097 Intermediate Similarity NPC196381
0.7097 Intermediate Similarity NPC62118
0.7097 Intermediate Similarity NPC231096
0.7097 Intermediate Similarity NPC240695
0.7097 Intermediate Similarity NPC134865
0.7097 Intermediate Similarity NPC142117
0.7097 Intermediate Similarity NPC114694
0.7097 Intermediate Similarity NPC107717
0.7097 Intermediate Similarity NPC171174
0.7097 Intermediate Similarity NPC475581
0.7097 Intermediate Similarity NPC232555
0.7097 Intermediate Similarity NPC477015
0.7093 Intermediate Similarity NPC227396
0.7093 Intermediate Similarity NPC160540
0.7093 Intermediate Similarity NPC264178
0.7093 Intermediate Similarity NPC474321
0.7087 Intermediate Similarity NPC469852
0.7083 Intermediate Similarity NPC6099
0.7083 Intermediate Similarity NPC114345
0.7083 Intermediate Similarity NPC303230
0.7083 Intermediate Similarity NPC142838
0.7079 Intermediate Similarity NPC470149
0.7079 Intermediate Similarity NPC470148
0.7079 Intermediate Similarity NPC180725
0.7073 Intermediate Similarity NPC83965
0.7073 Intermediate Similarity NPC472072
0.7065 Intermediate Similarity NPC316819
0.7065 Intermediate Similarity NPC163093
0.7059 Intermediate Similarity NPC472755
0.7053 Intermediate Similarity NPC139418
0.7053 Intermediate Similarity NPC477011
0.7053 Intermediate Similarity NPC477017
0.7053 Intermediate Similarity NPC14901
0.7053 Intermediate Similarity NPC130359
0.7053 Intermediate Similarity NPC477016
0.7045 Intermediate Similarity NPC474818
0.7045 Intermediate Similarity NPC125365
0.7045 Intermediate Similarity NPC471061
0.7045 Intermediate Similarity NPC176329
0.7045 Intermediate Similarity NPC51809
0.7045 Intermediate Similarity NPC49302
0.7045 Intermediate Similarity NPC475711
0.7037 Intermediate Similarity NPC7029
0.7024 Intermediate Similarity NPC143396
0.7024 Intermediate Similarity NPC130618
0.7024 Intermediate Similarity NPC475982
0.7024 Intermediate Similarity NPC236208
0.7021 Intermediate Similarity NPC241054
0.7011 Intermediate Similarity NPC478193
0.7011 Intermediate Similarity NPC478194
0.7011 Intermediate Similarity NPC478195
0.7011 Intermediate Similarity NPC478191
0.7011 Intermediate Similarity NPC478196
0.7011 Intermediate Similarity NPC260396
0.7011 Intermediate Similarity NPC478192
0.7 Intermediate Similarity NPC470147
0.7 Intermediate Similarity NPC47653
0.7 Intermediate Similarity NPC133226
0.7 Intermediate Similarity NPC306908
0.7 Intermediate Similarity NPC321838
0.6989 Remote Similarity NPC477014
0.6989 Remote Similarity NPC471567
0.6989 Remote Similarity NPC307126
0.6989 Remote Similarity NPC68303
0.6989 Remote Similarity NPC477013
0.6989 Remote Similarity NPC120398
0.6989 Remote Similarity NPC28887
0.6988 Remote Similarity NPC251429
0.6988 Remote Similarity NPC474619
0.6988 Remote Similarity NPC122627
0.6979 Remote Similarity NPC239517
0.6979 Remote Similarity NPC473904
0.6979 Remote Similarity NPC469464
0.697 Remote Similarity NPC472995
0.6966 Remote Similarity NPC279214
0.6966 Remote Similarity NPC477314
0.6966 Remote Similarity NPC221095
0.6966 Remote Similarity NPC473471
0.6966 Remote Similarity NPC182292
0.6961 Remote Similarity NPC118405
0.6957 Remote Similarity NPC144415
0.6957 Remote Similarity NPC116543
0.6957 Remote Similarity NPC40746
0.6957 Remote Similarity NPC169575
0.6952 Remote Similarity NPC264819

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC77971 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
0.7857 Intermediate Similarity NPD4756 Discovery
0.7528 Intermediate Similarity NPD6110 Phase 1
0.7073 Intermediate Similarity NPD3704 Approved
0.6914 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6867 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3197 Phase 1
0.6804 Remote Similarity NPD46 Approved
0.6804 Remote Similarity NPD6698 Approved
0.6632 Remote Similarity NPD5363 Approved
0.663 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6596 Remote Similarity NPD7154 Phase 3
0.6593 Remote Similarity NPD4268 Approved
0.6593 Remote Similarity NPD4271 Approved
0.6566 Remote Similarity NPD7983 Approved
0.6538 Remote Similarity NPD5344 Discontinued
0.6505 Remote Similarity NPD4225 Approved
0.65 Remote Similarity NPD5778 Approved
0.65 Remote Similarity NPD5779 Approved
0.6465 Remote Similarity NPD5785 Approved
0.6465 Remote Similarity NPD7838 Discovery
0.6463 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6452 Remote Similarity NPD4822 Approved
0.6452 Remote Similarity NPD4821 Approved
0.6452 Remote Similarity NPD4819 Approved
0.6452 Remote Similarity NPD4820 Approved
0.6395 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6392 Remote Similarity NPD5786 Approved
0.6346 Remote Similarity NPD8029 Clinical (unspecified phase)
0.633 Remote Similarity NPD6899 Approved
0.633 Remote Similarity NPD6881 Approved
0.6327 Remote Similarity NPD4251 Approved
0.6327 Remote Similarity NPD4250 Approved
0.6316 Remote Similarity NPD4270 Approved
0.6316 Remote Similarity NPD4269 Approved
0.6306 Remote Similarity NPD6650 Approved
0.6306 Remote Similarity NPD6649 Approved
0.6296 Remote Similarity NPD5739 Approved
0.6296 Remote Similarity NPD6675 Approved
0.6296 Remote Similarity NPD7128 Approved
0.6296 Remote Similarity NPD8779 Phase 3
0.6296 Remote Similarity NPD6402 Approved
0.6289 Remote Similarity NPD1696 Phase 3
0.6277 Remote Similarity NPD4252 Approved
0.6277 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6273 Remote Similarity NPD6373 Approved
0.6273 Remote Similarity NPD6372 Approved
0.625 Remote Similarity NPD5362 Discontinued
0.625 Remote Similarity NPD8297 Approved
0.6239 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5697 Approved
0.6224 Remote Similarity NPD4249 Approved
0.622 Remote Similarity NPD6109 Phase 1
0.6216 Remote Similarity NPD6371 Approved
0.6216 Remote Similarity NPD7290 Approved
0.6216 Remote Similarity NPD6883 Approved
0.6216 Remote Similarity NPD7102 Approved
0.6214 Remote Similarity NPD1698 Clinical (unspecified phase)
0.62 Remote Similarity NPD6101 Approved
0.62 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6182 Remote Similarity NPD7320 Approved
0.6174 Remote Similarity NPD7115 Discovery
0.6161 Remote Similarity NPD6617 Approved
0.6161 Remote Similarity NPD6869 Approved
0.6161 Remote Similarity NPD6847 Approved
0.6161 Remote Similarity NPD8130 Phase 1
0.6146 Remote Similarity NPD6435 Approved
0.6132 Remote Similarity NPD6648 Approved
0.6126 Remote Similarity NPD6014 Approved
0.6126 Remote Similarity NPD6012 Approved
0.6126 Remote Similarity NPD6013 Approved
0.6106 Remote Similarity NPD6882 Approved
0.6105 Remote Similarity NPD5368 Approved
0.6095 Remote Similarity NPD6083 Phase 2
0.6095 Remote Similarity NPD6084 Phase 2
0.6092 Remote Similarity NPD7331 Phase 2
0.6091 Remote Similarity NPD5701 Approved
0.6082 Remote Similarity NPD5332 Approved
0.6082 Remote Similarity NPD5331 Approved
0.6078 Remote Similarity NPD6411 Approved
0.6078 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6064 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6042 Remote Similarity NPD5369 Approved
0.6042 Remote Similarity NPD4790 Discontinued
0.604 Remote Similarity NPD5370 Suspended
0.6036 Remote Similarity NPD6011 Approved
0.6019 Remote Similarity NPD5211 Phase 2
0.6018 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6 Remote Similarity NPD7839 Suspended
0.5962 Remote Similarity NPD5282 Discontinued
0.596 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5943 Remote Similarity NPD7902 Approved
0.5938 Remote Similarity NPD4695 Discontinued
0.5922 Remote Similarity NPD7515 Phase 2
0.5913 Remote Similarity NPD4632 Approved
0.5909 Remote Similarity NPD5141 Approved
0.5905 Remote Similarity NPD5695 Phase 3
0.5893 Remote Similarity NPD6686 Approved
0.5888 Remote Similarity NPD5696 Approved
0.5882 Remote Similarity NPD6319 Approved
0.5877 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5868 Remote Similarity NPD8328 Phase 3
0.5865 Remote Similarity NPD6399 Phase 3
0.5849 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7639 Approved
0.5833 Remote Similarity NPD5285 Approved
0.5833 Remote Similarity NPD7640 Approved
0.5833 Remote Similarity NPD5286 Approved
0.5833 Remote Similarity NPD4696 Approved
0.5826 Remote Similarity NPD6053 Discontinued
0.5818 Remote Similarity NPD6647 Phase 2
0.5816 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5812 Remote Similarity NPD6274 Approved
0.581 Remote Similarity NPD7748 Approved
0.58 Remote Similarity NPD1694 Approved
0.5798 Remote Similarity NPD7101 Approved
0.5798 Remote Similarity NPD7100 Approved
0.5794 Remote Similarity NPD4755 Approved
0.5784 Remote Similarity NPD5737 Approved
0.5784 Remote Similarity NPD6672 Approved
0.5769 Remote Similarity NPD7637 Suspended
0.5763 Remote Similarity NPD6009 Approved
0.5752 Remote Similarity NPD5345 Clinical (unspecified phase)
0.575 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5741 Remote Similarity NPD7638 Approved
0.5739 Remote Similarity NPD7601 Clinical (unspecified phase)
0.5739 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5732 Remote Similarity NPD3194 Approved
0.5732 Remote Similarity NPD3195 Phase 2
0.5732 Remote Similarity NPD3196 Approved
0.5732 Remote Similarity NPD4266 Approved
0.5728 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5727 Remote Similarity NPD5226 Approved
0.5727 Remote Similarity NPD5224 Approved
0.5727 Remote Similarity NPD5225 Approved
0.5727 Remote Similarity NPD4633 Approved
0.5714 Remote Similarity NPD6335 Approved
0.5714 Remote Similarity NPD7641 Discontinued
0.5702 Remote Similarity NPD8517 Approved
0.5702 Remote Similarity NPD8513 Phase 3
0.5702 Remote Similarity NPD8515 Approved
0.5702 Remote Similarity NPD8516 Approved
0.5702 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5222 Approved
0.5701 Remote Similarity NPD4697 Phase 3
0.5701 Remote Similarity NPD5221 Approved
0.5691 Remote Similarity NPD7492 Approved
0.5688 Remote Similarity NPD4700 Approved
0.5678 Remote Similarity NPD6868 Approved
0.5676 Remote Similarity NPD5174 Approved
0.5676 Remote Similarity NPD5175 Approved
0.566 Remote Similarity NPD7901 Clinical (unspecified phase)
0.566 Remote Similarity NPD7900 Approved
0.5657 Remote Similarity NPD5209 Approved
0.5652 Remote Similarity NPD4634 Approved
0.5648 Remote Similarity NPD5173 Approved
0.5647 Remote Similarity NPD9119 Approved
0.5647 Remote Similarity NPD69 Approved
0.5645 Remote Similarity NPD6616 Approved
0.5644 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5636 Remote Similarity NPD5223 Approved
0.563 Remote Similarity NPD6317 Approved
0.562 Remote Similarity NPD6054 Approved
0.5619 Remote Similarity NPD6079 Approved
0.5618 Remote Similarity NPD7341 Phase 2
0.5618 Remote Similarity NPD2685 Clinical (unspecified phase)
0.561 Remote Similarity NPD3172 Approved
0.561 Remote Similarity NPD7604 Phase 2
0.5607 Remote Similarity NPD4629 Approved
0.5607 Remote Similarity NPD5210 Approved
0.56 Remote Similarity NPD7078 Approved

Structure

External Identifiers

PubChem CID   72704677
ChEMBL   CHEMBL2431877
ZINC  

Physicochemical Properties

Molecular Weight:  392.22
ALogP:  1.8977
MLogP:  3.22
XLogP:  3.413
# Rotatable Bonds:  17
Polar Surface Area:  104.06
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  28

Download Data

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