Natural Product: NPC128210

Natural Product ID:  NPC128210
Common Name:   Juncenolide A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H39ClO10
Standard InCHIKey:  QOXJMKFHEPATMO-MGBCRWKJSA-N
Standard InCHI:  InChI=1S/C28H39ClO10/c1-13(2)24(32)38-18-9-8-14(3)20(29)22-28(34,15(4)25(33)39-22)23(37-17(6)31)21-26(18,7)19(36-16(5)30)10-11-27(21)12-35-27/h13,15,18-23,34H,3,8-12H2,1-2,4-7H3/t15-,18-,19-,20-,21+,22-,23-,26-,27+,28-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@]1(C)[C@H](CCC(=C)[C@@H]([C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C(C)C)OC2
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
NPO25525 Junceella juncea Species Ellisellidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 3.4 ug/ml 11809065
NPT2 Others Unspecified IC50 = 5.9 ug/ml 11809065

  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 NPC128210 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
0.9802 High Similarity NPC11491
0.9802 High Similarity NPC156248
0.9802 High Similarity NPC140409
0.9706 High Similarity NPC170294
0.9519 High Similarity NPC89018
0.9429 High Similarity NPC226608
0.9429 High Similarity NPC88867
0.934 High Similarity NPC470466
0.901 High Similarity NPC98225
0.8774 High Similarity NPC475191
0.8673 High Similarity NPC282003
0.8673 High Similarity NPC188222
0.8673 High Similarity NPC310035
0.8611 High Similarity NPC470467
0.8596 High Similarity NPC303006
0.8532 High Similarity NPC470468
0.8482 Intermediate Similarity NPC476714
0.8333 Intermediate Similarity NPC94377
0.8099 Intermediate Similarity NPC470185
0.7925 Intermediate Similarity NPC152480
0.7895 Intermediate Similarity NPC73314
0.7876 Intermediate Similarity NPC473877
0.7843 Intermediate Similarity NPC253618
0.7843 Intermediate Similarity NPC77001
0.7826 Intermediate Similarity NPC474333
0.7826 Intermediate Similarity NPC329869
0.7768 Intermediate Similarity NPC42662
0.7759 Intermediate Similarity NPC296822
0.7727 Intermediate Similarity NPC283850
0.7706 Intermediate Similarity NPC183571
0.7685 Intermediate Similarity NPC477656
0.7652 Intermediate Similarity NPC477126
0.7636 Intermediate Similarity NPC474165
0.7636 Intermediate Similarity NPC61442
0.7636 Intermediate Similarity NPC99510
0.7636 Intermediate Similarity NPC69171
0.7627 Intermediate Similarity NPC470186
0.7611 Intermediate Similarity NPC475922
0.7589 Intermediate Similarity NPC475510
0.7589 Intermediate Similarity NPC475587
0.7544 Intermediate Similarity NPC115257
0.7544 Intermediate Similarity NPC473594
0.7544 Intermediate Similarity NPC474586
0.7544 Intermediate Similarity NPC473975
0.7544 Intermediate Similarity NPC473843
0.7544 Intermediate Similarity NPC161816
0.7523 Intermediate Similarity NPC477655
0.7522 Intermediate Similarity NPC473939
0.7522 Intermediate Similarity NPC473595
0.75 Intermediate Similarity NPC474101
0.75 Intermediate Similarity NPC474395
0.7478 Intermediate Similarity NPC194619
0.7478 Intermediate Similarity NPC157476
0.7477 Intermediate Similarity NPC72842
0.7458 Intermediate Similarity NPC476713
0.7458 Intermediate Similarity NPC476712
0.7455 Intermediate Similarity NPC308824
0.7434 Intermediate Similarity NPC216636
0.7429 Intermediate Similarity NPC471378
0.7429 Intermediate Similarity NPC312471
0.7417 Intermediate Similarity NPC475003
0.7407 Intermediate Similarity NPC473964
0.7407 Intermediate Similarity NPC256227
0.7398 Intermediate Similarity NPC470973
0.7391 Intermediate Similarity NPC281624
0.7387 Intermediate Similarity NPC474709
0.7373 Intermediate Similarity NPC476710
0.7373 Intermediate Similarity NPC476711
0.7368 Intermediate Similarity NPC37628
0.7368 Intermediate Similarity NPC153587
0.7368 Intermediate Similarity NPC273155
0.7358 Intermediate Similarity NPC122057
0.7345 Intermediate Similarity NPC16313
0.7345 Intermediate Similarity NPC9303
0.7345 Intermediate Similarity NPC472655
0.7345 Intermediate Similarity NPC470587
0.7339 Intermediate Similarity NPC136781
0.7339 Intermediate Similarity NPC473963
0.7339 Intermediate Similarity NPC253586
0.7339 Intermediate Similarity NPC111348
0.7321 Intermediate Similarity NPC474166
0.7321 Intermediate Similarity NPC19239
0.7321 Intermediate Similarity NPC156681
0.7304 Intermediate Similarity NPC204652
0.7304 Intermediate Similarity NPC154906
0.7304 Intermediate Similarity NPC16657
0.7304 Intermediate Similarity NPC218853
0.7297 Intermediate Similarity NPC475958
0.729 Intermediate Similarity NPC147272
0.7282 Intermediate Similarity NPC93616
0.7281 Intermediate Similarity NPC166993
0.7281 Intermediate Similarity NPC72813
0.7281 Intermediate Similarity NPC284732
0.7281 Intermediate Similarity NPC78966
0.7281 Intermediate Similarity NPC474421
0.7281 Intermediate Similarity NPC293512
0.7281 Intermediate Similarity NPC326994
0.7281 Intermediate Similarity NPC194620
0.7281 Intermediate Similarity NPC319438
0.7281 Intermediate Similarity NPC324327
0.7264 Intermediate Similarity NPC153853
0.7255 Intermediate Similarity NPC239308
0.7248 Intermediate Similarity NPC93245
0.7238 Intermediate Similarity NPC92370
0.7238 Intermediate Similarity NPC471221
0.7217 Intermediate Similarity NPC112895
0.7217 Intermediate Similarity NPC55972
0.7217 Intermediate Similarity NPC169888
0.7217 Intermediate Similarity NPC218123
0.7217 Intermediate Similarity NPC231278
0.7217 Intermediate Similarity NPC474664
0.7217 Intermediate Similarity NPC14862
0.7217 Intermediate Similarity NPC233379
0.7217 Intermediate Similarity NPC327286
0.7213 Intermediate Similarity NPC477046
0.7213 Intermediate Similarity NPC102822
0.7212 Intermediate Similarity NPC246347
0.7212 Intermediate Similarity NPC279260
0.7207 Intermediate Similarity NPC108371
0.7203 Intermediate Similarity NPC471252
0.72 Intermediate Similarity NPC478207
0.7196 Intermediate Similarity NPC312805
0.7196 Intermediate Similarity NPC91251
0.7196 Intermediate Similarity NPC165180
0.7193 Intermediate Similarity NPC475802
0.7193 Intermediate Similarity NPC200957
0.7193 Intermediate Similarity NPC138908
0.7184 Intermediate Similarity NPC97505
0.7182 Intermediate Similarity NPC111187
0.7182 Intermediate Similarity NPC190080
0.7182 Intermediate Similarity NPC474921
0.7179 Intermediate Similarity NPC272242
0.717 Intermediate Similarity NPC469866
0.717 Intermediate Similarity NPC161560
0.717 Intermediate Similarity NPC471342
0.717 Intermediate Similarity NPC291875
0.717 Intermediate Similarity NPC194642
0.7168 Intermediate Similarity NPC122811
0.7168 Intermediate Similarity NPC87927
0.7168 Intermediate Similarity NPC4620
0.7168 Intermediate Similarity NPC225238
0.7168 Intermediate Similarity NPC277074
0.7168 Intermediate Similarity NPC209298
0.7167 Intermediate Similarity NPC474654
0.7167 Intermediate Similarity NPC176513
0.7167 Intermediate Similarity NPC287343
0.7167 Intermediate Similarity NPC97908
0.7167 Intermediate Similarity NPC470775
0.7167 Intermediate Similarity NPC122033
0.7167 Intermediate Similarity NPC470854
0.7156 Intermediate Similarity NPC157686
0.7156 Intermediate Similarity NPC259042
0.7155 Intermediate Similarity NPC15218
0.7155 Intermediate Similarity NPC322912
0.7155 Intermediate Similarity NPC131903
0.7155 Intermediate Similarity NPC274827
0.7143 Intermediate Similarity NPC471377
0.7131 Intermediate Similarity NPC329008
0.7131 Intermediate Similarity NPC317635
0.7119 Intermediate Similarity NPC473397
0.7119 Intermediate Similarity NPC317687
0.7119 Intermediate Similarity NPC269530
0.7119 Intermediate Similarity NPC474927
0.7117 Intermediate Similarity NPC78427
0.7117 Intermediate Similarity NPC16911
0.7115 Intermediate Similarity NPC196911
0.7115 Intermediate Similarity NPC471379
0.7105 Intermediate Similarity NPC475036
0.7105 Intermediate Similarity NPC301787
0.7105 Intermediate Similarity NPC475676
0.7105 Intermediate Similarity NPC146731
0.7105 Intermediate Similarity NPC220964
0.7103 Intermediate Similarity NPC65359
0.7094 Intermediate Similarity NPC100908
0.7094 Intermediate Similarity NPC474786
0.7094 Intermediate Similarity NPC474567
0.7094 Intermediate Similarity NPC137104
0.7094 Intermediate Similarity NPC320383
0.7094 Intermediate Similarity NPC475463
0.7094 Intermediate Similarity NPC250956
0.7091 Intermediate Similarity NPC470883
0.7091 Intermediate Similarity NPC39859
0.7091 Intermediate Similarity NPC76862
0.7091 Intermediate Similarity NPC284518
0.7091 Intermediate Similarity NPC158416
0.7083 Intermediate Similarity NPC270478
0.708 Intermediate Similarity NPC275990
0.708 Intermediate Similarity NPC164551
0.708 Intermediate Similarity NPC283567
0.7075 Intermediate Similarity NPC470260
0.7075 Intermediate Similarity NPC48824
0.7075 Intermediate Similarity NPC229407
0.7075 Intermediate Similarity NPC250687
0.7075 Intermediate Similarity NPC75443
0.7075 Intermediate Similarity NPC254572
0.7069 Intermediate Similarity NPC469916
0.7069 Intermediate Similarity NPC258323
0.7069 Intermediate Similarity NPC472439
0.7069 Intermediate Similarity NPC151393
0.7064 Intermediate Similarity NPC225474

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC128210 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
0.6923 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6807 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6723 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4225 Approved
0.6615 Remote Similarity NPD6033 Approved
0.6613 Remote Similarity NPD7115 Discovery
0.6577 Remote Similarity NPD8034 Phase 2
0.6577 Remote Similarity NPD8035 Phase 2
0.6555 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6552 Remote Similarity NPD1700 Approved
0.6535 Remote Similarity NPD5983 Phase 2
0.6504 Remote Similarity NPD8133 Approved
0.6504 Remote Similarity NPD4632 Approved
0.6496 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6486 Remote Similarity NPD46 Approved
0.6486 Remote Similarity NPD6698 Approved
0.648 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6008 Approved
0.6462 Remote Similarity NPD6336 Discontinued
0.6457 Remote Similarity NPD6319 Approved
0.6446 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6417 Remote Similarity NPD7899 Clinical (unspecified phase)
0.641 Remote Similarity NPD5344 Discontinued
0.6406 Remote Similarity NPD6921 Approved
0.6393 Remote Similarity NPD6371 Approved
0.6378 Remote Similarity NPD7100 Approved
0.6372 Remote Similarity NPD6399 Phase 3
0.6364 Remote Similarity NPD6686 Approved
0.6316 Remote Similarity NPD5282 Discontinued
0.6308 Remote Similarity NPD8328 Phase 3
0.6299 Remote Similarity NPD6335 Approved
0.6283 Remote Similarity NPD7983 Approved
0.626 Remote Similarity NPD7492 Approved
0.625 Remote Similarity NPD7101 Approved
0.622 Remote Similarity NPD6009 Approved
0.6212 Remote Similarity NPD6616 Approved
0.6202 Remote Similarity NPD6054 Approved
0.6202 Remote Similarity NPD6059 Approved
0.6194 Remote Similarity NPD7319 Approved
0.6186 Remote Similarity NPD6648 Approved
0.6182 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6179 Remote Similarity NPD6373 Approved
0.6179 Remote Similarity NPD6372 Approved
0.6172 Remote Similarity NPD6313 Approved
0.6172 Remote Similarity NPD6314 Approved
0.6165 Remote Similarity NPD7078 Approved
0.6165 Remote Similarity NPD8293 Discontinued
0.616 Remote Similarity NPD8297 Approved
0.6154 Remote Similarity NPD8517 Approved
0.6154 Remote Similarity NPD8516 Approved
0.6154 Remote Similarity NPD7902 Approved
0.6154 Remote Similarity NPD8515 Approved
0.6154 Remote Similarity NPD8513 Phase 3
0.6148 Remote Similarity NPD5956 Approved
0.614 Remote Similarity NPD6411 Approved
0.6119 Remote Similarity NPD7736 Approved
0.6107 Remote Similarity NPD6370 Approved
0.6102 Remote Similarity NPD7638 Approved
0.609 Remote Similarity NPD7507 Approved
0.6087 Remote Similarity NPD5778 Approved
0.6087 Remote Similarity NPD5779 Approved
0.608 Remote Similarity NPD6650 Approved
0.608 Remote Similarity NPD6649 Approved
0.6066 Remote Similarity NPD7128 Approved
0.6066 Remote Similarity NPD5739 Approved
0.6066 Remote Similarity NPD6675 Approved
0.6066 Remote Similarity NPD6402 Approved
0.605 Remote Similarity NPD7639 Approved
0.605 Remote Similarity NPD7640 Approved
0.6036 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6034 Remote Similarity NPD7748 Approved
0.6031 Remote Similarity NPD6016 Approved
0.6031 Remote Similarity NPD6015 Approved
0.6016 Remote Similarity NPD6868 Approved
0.6016 Remote Similarity NPD6412 Phase 2
0.6 Remote Similarity NPD4522 Approved
0.5985 Remote Similarity NPD5988 Approved
0.5968 Remote Similarity NPD6899 Approved
0.5968 Remote Similarity NPD6881 Approved
0.5968 Remote Similarity NPD7320 Approved
0.5965 Remote Similarity NPD6101 Approved
0.5965 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5952 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5952 Remote Similarity NPD5215 Approved
0.594 Remote Similarity NPD7604 Phase 2
0.5926 Remote Similarity NPD8074 Phase 3
0.5923 Remote Similarity NPD7328 Approved
0.5923 Remote Similarity NPD7327 Approved
0.5913 Remote Similarity NPD3168 Discontinued
0.5913 Remote Similarity NPD7838 Discovery
0.5906 Remote Similarity NPD6882 Approved
0.5897 Remote Similarity NPD7900 Approved
0.5897 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5887 Remote Similarity NPD5701 Approved
0.5887 Remote Similarity NPD5697 Approved
0.5878 Remote Similarity NPD7516 Approved
0.5873 Remote Similarity NPD4634 Approved
0.5873 Remote Similarity NPD6883 Approved
0.5873 Remote Similarity NPD7290 Approved
0.5873 Remote Similarity NPD5169 Approved
0.5873 Remote Similarity NPD7102 Approved
0.5862 Remote Similarity NPD7637 Suspended
0.5862 Remote Similarity NPD7515 Phase 2
0.5847 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5847 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6115 Approved
0.5833 Remote Similarity NPD6118 Approved
0.5833 Remote Similarity NPD6697 Approved
0.5833 Remote Similarity NPD6114 Approved
0.5827 Remote Similarity NPD5127 Approved
0.5827 Remote Similarity NPD8130 Phase 1
0.5827 Remote Similarity NPD5216 Approved
0.5827 Remote Similarity NPD6617 Approved
0.5827 Remote Similarity NPD6847 Approved
0.5827 Remote Similarity NPD5217 Approved
0.5827 Remote Similarity NPD6869 Approved
0.5826 Remote Similarity NPD1695 Approved
0.5818 Remote Similarity NPD5369 Approved
0.5814 Remote Similarity NPD5167 Approved
0.5794 Remote Similarity NPD6013 Approved
0.5794 Remote Similarity NPD6014 Approved
0.5794 Remote Similarity NPD6012 Approved
0.5789 Remote Similarity NPD8033 Approved
0.575 Remote Similarity NPD6083 Phase 2
0.575 Remote Similarity NPD6084 Phase 2
0.5741 Remote Similarity NPD6116 Phase 1
0.5714 Remote Similarity NPD5128 Approved
0.5714 Remote Similarity NPD6011 Approved
0.5714 Remote Similarity NPD5695 Phase 3
0.5714 Remote Similarity NPD8377 Approved
0.5714 Remote Similarity NPD8294 Approved
0.5703 Remote Similarity NPD1719 Phase 1
0.5703 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5702 Remote Similarity NPD5696 Approved
0.5702 Remote Similarity NPD3618 Phase 1
0.5691 Remote Similarity NPD7632 Discontinued
0.5672 Remote Similarity NPD8378 Approved
0.5672 Remote Similarity NPD8380 Approved
0.5672 Remote Similarity NPD8296 Approved
0.5672 Remote Similarity NPD8379 Approved
0.5672 Remote Similarity NPD8335 Approved
0.5667 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5664 Remote Similarity NPD4786 Approved
0.5652 Remote Similarity NPD7524 Approved
0.5648 Remote Similarity NPD6117 Approved
0.5635 Remote Similarity NPD6614 Approved
0.5625 Remote Similarity NPD3667 Approved
0.562 Remote Similarity NPD4755 Approved
0.5619 Remote Similarity NPD7532 Clinical (unspecified phase)
0.56 Remote Similarity NPD8170 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44584125
ChEMBL   CHEMBL517799
ZINC  

Physicochemical Properties

Molecular Weight:  570.22
ALogP:  0.496
MLogP:  3.33
XLogP:  2.138
# Rotatable Bonds:  15
Polar Surface Area:  137.96
# H-Bond Aceptor:  10
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  39

Download Data

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