Natural Product: NPC304624

Natural Product ID:  NPC304624
Common Name:   Ineleganolide
IUPAC Name:  
Synonyms:   Ineleganolide
Molecular Formula:   C19H22O5
Standard InCHIKey:  PYPSGVNKYAOLQT-IRGFZFOGSA-N
Standard InCHI:  InChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17+,19+/m0/s1
Canonical SMILES:  O=C1C[C@H](C[C@H]2[C@H]1[C@H]1O[C@]3([C@H](C1=O)[C@@H]1[C@H]2C(=O)O[C@@H]1C3)C)C(=C)C
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
NPO27826 Sinularia maxima Species Alcyoniidae Eukaryota PMID[23200246]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100000 nM 18293924
NPT2 Others Unspecified IC50 > 100000 nM 11473410
NPT2 Others Unspecified IC50 > 100000 nM 10.1039/C5MD00115C

  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 NPC304624 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 NPC474053
0.9688 High Similarity NPC469629
0.8269 Intermediate Similarity NPC190867
0.7928 Intermediate Similarity NPC54739
0.7835 Intermediate Similarity NPC475491
0.7835 Intermediate Similarity NPC469626
0.7745 Intermediate Similarity NPC163228
0.7624 Intermediate Similarity NPC191339
0.7624 Intermediate Similarity NPC286341
0.7524 Intermediate Similarity NPC470188
0.7522 Intermediate Similarity NPC300051
0.75 Intermediate Similarity NPC53158
0.75 Intermediate Similarity NPC40608
0.7455 Intermediate Similarity NPC469508
0.7451 Intermediate Similarity NPC469627
0.7431 Intermediate Similarity NPC474101
0.7426 Intermediate Similarity NPC472872
0.7383 Intermediate Similarity NPC471767
0.7383 Intermediate Similarity NPC39683
0.7379 Intermediate Similarity NPC475788
0.7347 Intermediate Similarity NPC111409
0.7333 Intermediate Similarity NPC142529
0.7333 Intermediate Similarity NPC91771
0.7327 Intermediate Similarity NPC315911
0.7315 Intermediate Similarity NPC49393
0.7315 Intermediate Similarity NPC105725
0.7315 Intermediate Similarity NPC250594
0.73 Intermediate Similarity NPC304558
0.7297 Intermediate Similarity NPC117604
0.729 Intermediate Similarity NPC108371
0.7281 Intermediate Similarity NPC9848
0.7281 Intermediate Similarity NPC312017
0.7281 Intermediate Similarity NPC285086
0.7273 Intermediate Similarity NPC291643
0.7255 Intermediate Similarity NPC11611
0.7248 Intermediate Similarity NPC469985
0.7248 Intermediate Similarity NPC216114
0.7238 Intermediate Similarity NPC476053
0.7234 Intermediate Similarity NPC471491
0.7228 Intermediate Similarity NPC24728
0.7228 Intermediate Similarity NPC270270
0.7216 Intermediate Similarity NPC258965
0.7216 Intermediate Similarity NPC156658
0.7212 Intermediate Similarity NPC473273
0.7212 Intermediate Similarity NPC153590
0.7212 Intermediate Similarity NPC473234
0.7212 Intermediate Similarity NPC472874
0.7212 Intermediate Similarity NPC60386
0.7212 Intermediate Similarity NPC308656
0.7212 Intermediate Similarity NPC473263
0.7207 Intermediate Similarity NPC201908
0.7207 Intermediate Similarity NPC176949
0.7196 Intermediate Similarity NPC153792
0.7196 Intermediate Similarity NPC271387
0.7184 Intermediate Similarity NPC216284
0.7184 Intermediate Similarity NPC65359
0.7182 Intermediate Similarity NPC228669
0.7182 Intermediate Similarity NPC244247
0.7182 Intermediate Similarity NPC98603
0.7182 Intermediate Similarity NPC84928
0.7182 Intermediate Similarity NPC164835
0.7182 Intermediate Similarity NPC310586
0.7168 Intermediate Similarity NPC98633
0.7157 Intermediate Similarity NPC471149
0.7157 Intermediate Similarity NPC190718
0.7157 Intermediate Similarity NPC79549
0.7157 Intermediate Similarity NPC178875
0.7143 Intermediate Similarity NPC255082
0.7143 Intermediate Similarity NPC476722
0.7143 Intermediate Similarity NPC470921
0.7143 Intermediate Similarity NPC473331
0.713 Intermediate Similarity NPC186861
0.713 Intermediate Similarity NPC267921
0.713 Intermediate Similarity NPC52634
0.7129 Intermediate Similarity NPC238593
0.7117 Intermediate Similarity NPC44004
0.7117 Intermediate Similarity NPC196528
0.7117 Intermediate Similarity NPC50535
0.7117 Intermediate Similarity NPC37600
0.7115 Intermediate Similarity NPC165180
0.7115 Intermediate Similarity NPC184063
0.7115 Intermediate Similarity NPC155215
0.7105 Intermediate Similarity NPC470281
0.7103 Intermediate Similarity NPC474313
0.7103 Intermediate Similarity NPC253586
0.7103 Intermediate Similarity NPC469810
0.7103 Intermediate Similarity NPC471150
0.7091 Intermediate Similarity NPC266
0.7091 Intermediate Similarity NPC140723
0.7087 Intermediate Similarity NPC283409
0.7087 Intermediate Similarity NPC215556
0.7075 Intermediate Similarity NPC475900
0.7075 Intermediate Similarity NPC322188
0.7075 Intermediate Similarity NPC472873
0.7071 Intermediate Similarity NPC246076
0.7069 Intermediate Similarity NPC473898
0.7064 Intermediate Similarity NPC295276
0.7064 Intermediate Similarity NPC171759
0.7059 Intermediate Similarity NPC142882
0.7059 Intermediate Similarity NPC265580
0.7059 Intermediate Similarity NPC118601
0.7054 Intermediate Similarity NPC251824
0.7054 Intermediate Similarity NPC471246
0.7054 Intermediate Similarity NPC86852
0.7048 Intermediate Similarity NPC200237
0.7048 Intermediate Similarity NPC258216
0.7043 Intermediate Similarity NPC471933
0.7041 Intermediate Similarity NPC51507
0.7041 Intermediate Similarity NPC170038
0.7034 Intermediate Similarity NPC106644
0.7034 Intermediate Similarity NPC475372
0.7027 Intermediate Similarity NPC474558
0.7027 Intermediate Similarity NPC473701
0.7027 Intermediate Similarity NPC473526
0.7027 Intermediate Similarity NPC47281
0.7019 Intermediate Similarity NPC19087
0.7019 Intermediate Similarity NPC246173
0.7018 Intermediate Similarity NPC49730
0.7018 Intermediate Similarity NPC255655
0.7018 Intermediate Similarity NPC98069
0.7009 Intermediate Similarity NPC476009
0.7009 Intermediate Similarity NPC118159
0.7 Intermediate Similarity NPC128246
0.7 Intermediate Similarity NPC78127
0.7 Intermediate Similarity NPC15396
0.7 Intermediate Similarity NPC471757
0.6991 Remote Similarity NPC211224
0.6991 Remote Similarity NPC470269
0.6991 Remote Similarity NPC9013
0.699 Remote Similarity NPC191221
0.6975 Remote Similarity NPC312536
0.6972 Remote Similarity NPC471381
0.6964 Remote Similarity NPC295366
0.6964 Remote Similarity NPC475571
0.6964 Remote Similarity NPC285927
0.6964 Remote Similarity NPC28791
0.6952 Remote Similarity NPC133888
0.6952 Remote Similarity NPC474065
0.6952 Remote Similarity NPC470230
0.6952 Remote Similarity NPC29821
0.6952 Remote Similarity NPC293001
0.6952 Remote Similarity NPC171360
0.6952 Remote Similarity NPC63193
0.6952 Remote Similarity NPC35959
0.6952 Remote Similarity NPC57304
0.6949 Remote Similarity NPC36754
0.6944 Remote Similarity NPC190080
0.6944 Remote Similarity NPC108475
0.6944 Remote Similarity NPC170143
0.6944 Remote Similarity NPC311904
0.6944 Remote Similarity NPC111187
0.6944 Remote Similarity NPC96839
0.6944 Remote Similarity NPC213947
0.6942 Remote Similarity NPC192309
0.6939 Remote Similarity NPC118987
0.6937 Remote Similarity NPC474775
0.6937 Remote Similarity NPC87927
0.6937 Remote Similarity NPC36321
0.6937 Remote Similarity NPC475873
0.6937 Remote Similarity NPC469350
0.693 Remote Similarity NPC217041
0.693 Remote Similarity NPC304495
0.6923 Remote Similarity NPC123117
0.6923 Remote Similarity NPC471382
0.6923 Remote Similarity NPC38392
0.6917 Remote Similarity NPC147635
0.6917 Remote Similarity NPC109973
0.6917 Remote Similarity NPC329008
0.6917 Remote Similarity NPC163693
0.6917 Remote Similarity NPC317635
0.6909 Remote Similarity NPC52899
0.6909 Remote Similarity NPC121218
0.6909 Remote Similarity NPC475099
0.6909 Remote Similarity NPC46848
0.6909 Remote Similarity NPC163963
0.6909 Remote Similarity NPC162024
0.6909 Remote Similarity NPC477950
0.6909 Remote Similarity NPC289148
0.6909 Remote Similarity NPC253886
0.6903 Remote Similarity NPC96333
0.6903 Remote Similarity NPC220974
0.6903 Remote Similarity NPC88833
0.6891 Remote Similarity NPC161060
0.6891 Remote Similarity NPC470420
0.6887 Remote Similarity NPC228700
0.6887 Remote Similarity NPC477615
0.6887 Remote Similarity NPC475488
0.6887 Remote Similarity NPC202824
0.6887 Remote Similarity NPC477361
0.6885 Remote Similarity NPC1538
0.6881 Remote Similarity NPC476294
0.6881 Remote Similarity NPC54843
0.6881 Remote Similarity NPC89099
0.6881 Remote Similarity NPC471038
0.6881 Remote Similarity NPC469986
0.6881 Remote Similarity NPC474793
0.6881 Remote Similarity NPC474724
0.688 Remote Similarity NPC13071
0.6875 Remote Similarity NPC29705
0.6875 Remote Similarity NPC13149

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC304624 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
0.7222 Intermediate Similarity NPD1700 Approved
0.7117 Intermediate Similarity NPD6008 Approved
0.7037 Intermediate Similarity NPD5696 Approved
0.693 Remote Similarity NPD6372 Approved
0.693 Remote Similarity NPD6373 Approved
0.6855 Remote Similarity NPD7078 Approved
0.6842 Remote Similarity NPD7320 Approved
0.6829 Remote Similarity NPD7492 Approved
0.6814 Remote Similarity NPD5739 Approved
0.6814 Remote Similarity NPD6402 Approved
0.6814 Remote Similarity NPD6675 Approved
0.6814 Remote Similarity NPD7128 Approved
0.681 Remote Similarity NPD6650 Approved
0.681 Remote Similarity NPD6649 Approved
0.6777 Remote Similarity NPD6319 Approved
0.6777 Remote Similarity NPD6059 Approved
0.6777 Remote Similarity NPD6054 Approved
0.6774 Remote Similarity NPD6616 Approved
0.6759 Remote Similarity NPD5695 Phase 3
0.6754 Remote Similarity NPD5697 Approved
0.6754 Remote Similarity NPD5701 Approved
0.6721 Remote Similarity NPD6015 Approved
0.6721 Remote Similarity NPD6016 Approved
0.672 Remote Similarity NPD8293 Discontinued
0.6696 Remote Similarity NPD6899 Approved
0.6696 Remote Similarity NPD6881 Approved
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD7736 Approved
0.6638 Remote Similarity NPD6012 Approved
0.6638 Remote Similarity NPD6014 Approved
0.6638 Remote Similarity NPD6013 Approved
0.6636 Remote Similarity NPD6084 Phase 2
0.6636 Remote Similarity NPD6083 Phase 2
0.6635 Remote Similarity NPD6098 Approved
0.661 Remote Similarity NPD6053 Discontinued
0.6609 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6604 Remote Similarity NPD6904 Approved
0.6604 Remote Similarity NPD6673 Approved
0.6604 Remote Similarity NPD1695 Approved
0.6604 Remote Similarity NPD6080 Approved
0.6581 Remote Similarity NPD6883 Approved
0.6581 Remote Similarity NPD7102 Approved
0.6581 Remote Similarity NPD7290 Approved
0.6579 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6579 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6552 Remote Similarity NPD6011 Approved
0.6542 Remote Similarity NPD5692 Phase 3
0.6525 Remote Similarity NPD6869 Approved
0.6525 Remote Similarity NPD6617 Approved
0.6525 Remote Similarity NPD8130 Phase 1
0.6525 Remote Similarity NPD6847 Approved
0.6509 Remote Similarity NPD6672 Approved
0.6509 Remote Similarity NPD5737 Approved
0.6481 Remote Similarity NPD5693 Phase 1
0.6481 Remote Similarity NPD6050 Approved
0.6481 Remote Similarity NPD5694 Approved
0.6471 Remote Similarity NPD6882 Approved
0.6471 Remote Similarity NPD8297 Approved
0.6455 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6422 Remote Similarity NPD6399 Phase 3
0.6417 Remote Similarity NPD4632 Approved
0.6408 Remote Similarity NPD6435 Approved
0.6393 Remote Similarity NPD6009 Approved
0.6389 Remote Similarity NPD5207 Approved
0.6387 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5282 Discontinued
0.6355 Remote Similarity NPD6903 Approved
0.6339 Remote Similarity NPD4755 Approved
0.633 Remote Similarity NPD8035 Phase 2
0.633 Remote Similarity NPD8034 Phase 2
0.6321 Remote Similarity NPD7521 Approved
0.6321 Remote Similarity NPD5330 Approved
0.6321 Remote Similarity NPD7334 Approved
0.6321 Remote Similarity NPD7146 Approved
0.6321 Remote Similarity NPD6409 Approved
0.6321 Remote Similarity NPD6684 Approved
0.632 Remote Similarity NPD5983 Phase 2
0.6311 Remote Similarity NPD6274 Approved
0.6306 Remote Similarity NPD4629 Approved
0.6306 Remote Similarity NPD5210 Approved
0.6303 Remote Similarity NPD4634 Approved
0.6279 Remote Similarity NPD6033 Approved
0.6271 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6228 Remote Similarity NPD5286 Approved
0.6228 Remote Similarity NPD4700 Approved
0.6228 Remote Similarity NPD5285 Approved
0.6228 Remote Similarity NPD4696 Approved
0.622 Remote Similarity NPD7604 Phase 2
0.6216 Remote Similarity NPD6001 Approved
0.6214 Remote Similarity NPD5368 Approved
0.6204 Remote Similarity NPD7513 Clinical (unspecified phase)
0.619 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6614 Approved
0.6168 Remote Similarity NPD5786 Approved
0.6161 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5654 Approved
0.616 Remote Similarity NPD7100 Approved
0.616 Remote Similarity NPD7101 Approved
0.6154 Remote Similarity NPD5369 Approved
0.6147 Remote Similarity NPD4753 Phase 2
0.6129 Remote Similarity NPD6317 Approved
0.6124 Remote Similarity NPD6336 Discontinued
0.6121 Remote Similarity NPD5224 Approved
0.6121 Remote Similarity NPD5211 Phase 2
0.6121 Remote Similarity NPD4633 Approved
0.6121 Remote Similarity NPD5226 Approved
0.6121 Remote Similarity NPD5225 Approved
0.608 Remote Similarity NPD6314 Approved
0.608 Remote Similarity NPD6335 Approved
0.608 Remote Similarity NPD6313 Approved
0.6068 Remote Similarity NPD5174 Approved
0.6068 Remote Similarity NPD5175 Approved
0.6063 Remote Similarity NPD6909 Approved
0.6063 Remote Similarity NPD6908 Approved
0.6061 Remote Similarity NPD5956 Approved
0.6055 Remote Similarity NPD5208 Approved
0.6053 Remote Similarity NPD5959 Approved
0.6036 Remote Similarity NPD5284 Approved
0.6036 Remote Similarity NPD5281 Approved
0.6034 Remote Similarity NPD5223 Approved
0.6033 Remote Similarity NPD6371 Approved
0.6019 Remote Similarity NPD4249 Approved
0.6017 Remote Similarity NPD5141 Approved
0.5985 Remote Similarity NPD7319 Approved
0.5966 Remote Similarity NPD4768 Approved
0.5966 Remote Similarity NPD4767 Approved
0.5965 Remote Similarity NPD4697 Phase 3
0.5963 Remote Similarity NPD4250 Approved
0.5963 Remote Similarity NPD4251 Approved
0.5938 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5932 Remote Similarity NPD6052 Approved
0.5932 Remote Similarity NPD4754 Approved
0.5918 Remote Similarity NPD229 Approved
0.5917 Remote Similarity NPD6412 Phase 2
0.5909 Remote Similarity NPD8337 Approved
0.5909 Remote Similarity NPD8336 Approved
0.59 Remote Similarity NPD5777 Approved
0.5888 Remote Similarity NPD4788 Approved
0.5882 Remote Similarity NPD3702 Approved
0.5878 Remote Similarity NPD7507 Approved
0.587 Remote Similarity NPD6334 Approved
0.587 Remote Similarity NPD6333 Approved
0.5868 Remote Similarity NPD5128 Approved
0.5868 Remote Similarity NPD4729 Approved
0.5868 Remote Similarity NPD4730 Approved
0.5865 Remote Similarity NPD4238 Approved
0.5865 Remote Similarity NPD4802 Phase 2
0.5846 Remote Similarity NPD8328 Phase 3
0.5841 Remote Similarity NPD5779 Approved
0.5841 Remote Similarity NPD5778 Approved
0.5833 Remote Similarity NPD4197 Approved
0.5794 Remote Similarity NPD4269 Approved
0.5794 Remote Similarity NPD4270 Approved
0.5789 Remote Similarity NPD7900 Approved
0.5789 Remote Similarity NPD7901 Clinical (unspecified phase)
0.578 Remote Similarity NPD7520 Clinical (unspecified phase)
0.578 Remote Similarity NPD1733 Clinical (unspecified phase)
0.578 Remote Similarity NPD5329 Approved
0.5772 Remote Similarity NPD5251 Approved
0.5772 Remote Similarity NPD5248 Approved
0.5772 Remote Similarity NPD5249 Phase 3
0.5772 Remote Similarity NPD5247 Approved
0.5772 Remote Similarity NPD5250 Approved
0.576 Remote Similarity NPD8133 Approved
0.5748 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5741 Remote Similarity NPD5362 Discontinued
0.5727 Remote Similarity NPD4694 Approved
0.5727 Remote Similarity NPD5280 Approved
0.5727 Remote Similarity NPD5690 Phase 2
0.5726 Remote Similarity NPD5217 Approved
0.5726 Remote Similarity NPD7638 Approved
0.5726 Remote Similarity NPD5215 Approved
0.5726 Remote Similarity NPD5216 Approved
0.5714 Remote Similarity NPD6051 Approved
0.5714 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6101 Approved
0.5702 Remote Similarity NPD4202 Approved
0.5692 Remote Similarity NPD6921 Approved
0.569 Remote Similarity NPD5221 Approved
0.569 Remote Similarity NPD5222 Approved
0.569 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5688 Remote Similarity NPD3666 Approved
0.5688 Remote Similarity NPD3133 Approved
0.5688 Remote Similarity NPD3665 Phase 1
0.5678 Remote Similarity NPD7639 Approved
0.5678 Remote Similarity NPD7640 Approved
0.5669 Remote Similarity NPD6868 Approved
0.5659 Remote Similarity NPD4522 Approved
0.5656 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5648 Remote Similarity NPD4223 Phase 3
0.5648 Remote Similarity NPD4221 Approved
0.5645 Remote Similarity NPD5169 Approved
0.5645 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5645 Remote Similarity NPD5135 Approved
0.5641 Remote Similarity NPD5173 Approved
0.5641 Remote Similarity NPD7902 Approved
0.5636 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5636 Remote Similarity NPD5363 Approved
0.5625 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   10544394
ChEMBL   CHEMBL2337939
ZINC  

Physicochemical Properties

Molecular Weight:  330.15
ALogP:  -0.6714
MLogP:  3
XLogP:  0.665
# Rotatable Bonds:  3
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  24

Download Data

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