Natural Product: NPC89018

Natural Product ID:  NPC89018
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Gemmacolide V
Molecular Formula:   C30H39ClO14
Standard InCHIKey:  DLPMIBNBRFELNO-CZIIIUHOSA-N
Standard InCHI:  InChI=1S/C30H39ClO14/c1-12-19(40-14(3)32)9-20(41-15(4)33)28(8)21(42-16(5)34)10-22(43-17(6)35)29(11-39-29)24(28)26(44-18(7)36)30(38)13(2)27(37)45-25(30)23(12)31/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19+,20-,21-,22+,23-,24+,25-,26-,28-,29+,30-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)[C@@H](OC(=O)C)C[C@H]([C@]3([C@@H]2[C@@H]([C@]2([C@H]([C@H](C1=C)Cl)OC(=O)[C@@H]2C)O)OC(=O)C)OC3)OC(=O)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
NPO15994 Dichotella gemmacea Species Ellisellidae Eukaryota South China Sea PMID[22647719]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli IZ = 20 mm 24332631
NPT2351 Cell Line MG-63 Homo sapiens IC50 = 20500 nM 19445515
NPT81 Cell Line A549 Homo sapiens IC50 < 1500 nM PubChem BioAssay data set
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 11 mm 23350733
NPT3534 Organism Xanthomonas campestris Xanthomonas campestris IZ = 13 mm 22014228

  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 NPC89018 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
0.9905 High Similarity NPC88867
0.9905 High Similarity NPC226608
0.9811 High Similarity NPC470466
0.9712 High Similarity NPC11491
0.9712 High Similarity NPC156248
0.9712 High Similarity NPC140409
0.9619 High Similarity NPC170294
0.9519 High Similarity NPC128210
0.9115 High Similarity NPC282003
0.9115 High Similarity NPC188222
0.9115 High Similarity NPC310035
0.9074 High Similarity NPC470467
0.9035 High Similarity NPC303006
0.8991 High Similarity NPC470468
0.8942 High Similarity NPC98225
0.8929 High Similarity NPC476714
0.8889 High Similarity NPC475191
0.8512 High Similarity NPC470185
0.8455 Intermediate Similarity NPC94377
0.8333 Intermediate Similarity NPC73314
0.819 Intermediate Similarity NPC296822
0.8182 Intermediate Similarity NPC283850
0.8158 Intermediate Similarity NPC473877
0.8103 Intermediate Similarity NPC474333
0.8091 Intermediate Similarity NPC99510
0.8091 Intermediate Similarity NPC61442
0.8087 Intermediate Similarity NPC477126
0.8053 Intermediate Similarity NPC42662
0.8051 Intermediate Similarity NPC470186
0.7949 Intermediate Similarity NPC329869
0.7928 Intermediate Similarity NPC72842
0.7913 Intermediate Similarity NPC194619
0.789 Intermediate Similarity NPC152480
0.7876 Intermediate Similarity NPC475510
0.7876 Intermediate Similarity NPC475587
0.7838 Intermediate Similarity NPC183571
0.7833 Intermediate Similarity NPC475003
0.7826 Intermediate Similarity NPC473975
0.7826 Intermediate Similarity NPC473594
0.7826 Intermediate Similarity NPC474586
0.7826 Intermediate Similarity NPC473843
0.7807 Intermediate Similarity NPC473939
0.7807 Intermediate Similarity NPC473595
0.7805 Intermediate Similarity NPC470973
0.7798 Intermediate Similarity NPC474395
0.7768 Intermediate Similarity NPC474165
0.7768 Intermediate Similarity NPC69171
0.7748 Intermediate Similarity NPC308824
0.7739 Intermediate Similarity NPC475922
0.7731 Intermediate Similarity NPC476712
0.7731 Intermediate Similarity NPC476713
0.7706 Intermediate Similarity NPC473964
0.7672 Intermediate Similarity NPC281624
0.7672 Intermediate Similarity NPC161816
0.7672 Intermediate Similarity NPC115257
0.7664 Intermediate Similarity NPC122057
0.7658 Intermediate Similarity NPC477656
0.7652 Intermediate Similarity NPC37628
0.7647 Intermediate Similarity NPC476710
0.7647 Intermediate Similarity NPC476711
0.7636 Intermediate Similarity NPC136781
0.7636 Intermediate Similarity NPC473963
0.7611 Intermediate Similarity NPC156681
0.7607 Intermediate Similarity NPC157476
0.7589 Intermediate Similarity NPC475958
0.7565 Intermediate Similarity NPC78966
0.7565 Intermediate Similarity NPC216636
0.7565 Intermediate Similarity NPC284732
0.7545 Intermediate Similarity NPC93245
0.7541 Intermediate Similarity NPC317635
0.7541 Intermediate Similarity NPC329008
0.7522 Intermediate Similarity NPC474709
0.75 Intermediate Similarity NPC477655
0.7478 Intermediate Similarity NPC9303
0.7478 Intermediate Similarity NPC16313
0.7477 Intermediate Similarity NPC253618
0.7477 Intermediate Similarity NPC77001
0.7477 Intermediate Similarity NPC474921
0.746 Intermediate Similarity NPC478207
0.7458 Intermediate Similarity NPC94650
0.7456 Intermediate Similarity NPC474166
0.7456 Intermediate Similarity NPC19239
0.7455 Intermediate Similarity NPC259042
0.7455 Intermediate Similarity NPC157686
0.7438 Intermediate Similarity NPC53396
0.7438 Intermediate Similarity NPC58662
0.7438 Intermediate Similarity NPC469684
0.7438 Intermediate Similarity NPC98249
0.7436 Intermediate Similarity NPC154906
0.7414 Intermediate Similarity NPC319438
0.7414 Intermediate Similarity NPC324327
0.7414 Intermediate Similarity NPC72813
0.7414 Intermediate Similarity NPC474421
0.7414 Intermediate Similarity NPC194620
0.7414 Intermediate Similarity NPC326994
0.7407 Intermediate Similarity NPC471378
0.7407 Intermediate Similarity NPC312471
0.7387 Intermediate Similarity NPC284518
0.7377 Intermediate Similarity NPC284707
0.7373 Intermediate Similarity NPC472214
0.7373 Intermediate Similarity NPC472215
0.7368 Intermediate Similarity NPC164551
0.7364 Intermediate Similarity NPC469596
0.7364 Intermediate Similarity NPC225474
0.7364 Intermediate Similarity NPC148000
0.7355 Intermediate Similarity NPC270478
0.7355 Intermediate Similarity NPC477509
0.735 Intermediate Similarity NPC469916
0.735 Intermediate Similarity NPC472439
0.735 Intermediate Similarity NPC169888
0.735 Intermediate Similarity NPC55972
0.735 Intermediate Similarity NPC233379
0.735 Intermediate Similarity NPC14862
0.735 Intermediate Similarity NPC208461
0.735 Intermediate Similarity NPC474664
0.735 Intermediate Similarity NPC289702
0.735 Intermediate Similarity NPC327286
0.735 Intermediate Similarity NPC273155
0.7339 Intermediate Similarity NPC91251
0.7328 Intermediate Similarity NPC475802
0.7321 Intermediate Similarity NPC472998
0.7317 Intermediate Similarity NPC472667
0.7311 Intermediate Similarity NPC469655
0.7311 Intermediate Similarity NPC469656
0.7311 Intermediate Similarity NPC474846
0.7304 Intermediate Similarity NPC4620
0.7297 Intermediate Similarity NPC56369
0.7295 Intermediate Similarity NPC478204
0.7295 Intermediate Similarity NPC470775
0.7295 Intermediate Similarity NPC473590
0.7295 Intermediate Similarity NPC176513
0.7288 Intermediate Similarity NPC322912
0.7288 Intermediate Similarity NPC15218
0.7281 Intermediate Similarity NPC111292
0.7281 Intermediate Similarity NPC242666
0.7265 Intermediate Similarity NPC67321
0.7265 Intermediate Similarity NPC166993
0.7265 Intermediate Similarity NPC187435
0.7258 Intermediate Similarity NPC143755
0.7258 Intermediate Similarity NPC251226
0.7258 Intermediate Similarity NPC142882
0.725 Intermediate Similarity NPC269530
0.725 Intermediate Similarity NPC317687
0.725 Intermediate Similarity NPC42658
0.7248 Intermediate Similarity NPC153853
0.7248 Intermediate Similarity NPC475776
0.7244 Intermediate Similarity NPC473635
0.7241 Intermediate Similarity NPC475676
0.7241 Intermediate Similarity NPC146731
0.7241 Intermediate Similarity NPC220964
0.7241 Intermediate Similarity NPC477127
0.7236 Intermediate Similarity NPC478205
0.7236 Intermediate Similarity NPC478206
0.7236 Intermediate Similarity NPC124676
0.7236 Intermediate Similarity NPC108581
0.7236 Intermediate Similarity NPC146280
0.7232 Intermediate Similarity NPC158416
0.7232 Intermediate Similarity NPC256227
0.7232 Intermediate Similarity NPC39859
0.7232 Intermediate Similarity NPC76862
0.7232 Intermediate Similarity NPC470883
0.7222 Intermediate Similarity NPC473802
0.7222 Intermediate Similarity NPC67251
0.7222 Intermediate Similarity NPC472399
0.7217 Intermediate Similarity NPC472552
0.7213 Intermediate Similarity NPC154363
0.7213 Intermediate Similarity NPC234858
0.7213 Intermediate Similarity NPC471127
0.7207 Intermediate Similarity NPC66581
0.7207 Intermediate Similarity NPC24861
0.7203 Intermediate Similarity NPC181994
0.7203 Intermediate Similarity NPC218123
0.7203 Intermediate Similarity NPC151393
0.7203 Intermediate Similarity NPC112895
0.7203 Intermediate Similarity NPC231278
0.72 Intermediate Similarity NPC477046
0.72 Intermediate Similarity NPC159456
0.72 Intermediate Similarity NPC4021
0.72 Intermediate Similarity NPC102822
0.72 Intermediate Similarity NPC310511
0.7196 Intermediate Similarity NPC246347
0.7193 Intermediate Similarity NPC188968
0.7193 Intermediate Similarity NPC79303
0.7193 Intermediate Similarity NPC272223
0.7193 Intermediate Similarity NPC271295
0.7193 Intermediate Similarity NPC474718
0.7193 Intermediate Similarity NPC47024
0.719 Intermediate Similarity NPC94509
0.7188 Intermediate Similarity NPC470780
0.7182 Intermediate Similarity NPC312805
0.7179 Intermediate Similarity NPC200957
0.7179 Intermediate Similarity NPC474101
0.7179 Intermediate Similarity NPC295366
0.7179 Intermediate Similarity NPC470979
0.7179 Intermediate Similarity NPC138908
0.7179 Intermediate Similarity NPC470975
0.7179 Intermediate Similarity NPC103088
0.7168 Intermediate Similarity NPC111348
0.7167 Intermediate Similarity NPC317107
0.7165 Intermediate Similarity NPC473919

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC89018 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
0.735 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.6975 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6838 Remote Similarity NPD5344 Discontinued
0.681 Remote Similarity NPD4225 Approved
0.6797 Remote Similarity NPD6921 Approved
0.6746 Remote Similarity NPD7115 Discovery
0.664 Remote Similarity NPD8133 Approved
0.6637 Remote Similarity NPD46 Approved
0.6637 Remote Similarity NPD6698 Approved
0.661 Remote Similarity NPD6648 Approved
0.6557 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6555 Remote Similarity NPD1700 Approved
0.6532 Remote Similarity NPD6371 Approved
0.6504 Remote Similarity NPD6686 Approved
0.65 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6444 Remote Similarity NPD7319 Approved
0.637 Remote Similarity NPD6033 Approved
0.632 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6293 Remote Similarity NPD8035 Phase 2
0.6293 Remote Similarity NPD8034 Phase 2
0.6288 Remote Similarity NPD5983 Phase 2
0.6288 Remote Similarity NPD8517 Approved
0.6288 Remote Similarity NPD8513 Phase 3
0.6288 Remote Similarity NPD8516 Approved
0.6288 Remote Similarity NPD8515 Approved
0.626 Remote Similarity NPD7516 Approved
0.625 Remote Similarity NPD7638 Approved
0.625 Remote Similarity NPD4632 Approved
0.6231 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6222 Remote Similarity NPD7507 Approved
0.6222 Remote Similarity NPD6336 Discontinued
0.6212 Remote Similarity NPD6319 Approved
0.621 Remote Similarity NPD6008 Approved
0.6198 Remote Similarity NPD7639 Approved
0.6198 Remote Similarity NPD7640 Approved
0.6195 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6183 Remote Similarity NPD7327 Approved
0.6183 Remote Similarity NPD7328 Approved
0.6154 Remote Similarity NPD7983 Approved
0.6136 Remote Similarity NPD7100 Approved
0.6102 Remote Similarity NPD6399 Phase 3
0.6094 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6074 Remote Similarity NPD8328 Phase 3
0.6068 Remote Similarity NPD7838 Discovery
0.6061 Remote Similarity NPD6335 Approved
0.6058 Remote Similarity NPD8074 Phase 3
0.605 Remote Similarity NPD5282 Discontinued
0.6029 Remote Similarity NPD7492 Approved
0.6015 Remote Similarity NPD7101 Approved
0.6 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5985 Remote Similarity NPD6616 Approved
0.5985 Remote Similarity NPD6009 Approved
0.5983 Remote Similarity NPD1695 Approved
0.597 Remote Similarity NPD6054 Approved
0.597 Remote Similarity NPD6059 Approved
0.5966 Remote Similarity NPD5778 Approved
0.5966 Remote Similarity NPD5779 Approved
0.5942 Remote Similarity NPD8293 Discontinued
0.5942 Remote Similarity NPD7078 Approved
0.594 Remote Similarity NPD6313 Approved
0.594 Remote Similarity NPD6314 Approved
0.5938 Remote Similarity NPD6372 Approved
0.5938 Remote Similarity NPD6373 Approved
0.5932 Remote Similarity NPD3168 Discontinued
0.5929 Remote Similarity NPD5956 Approved
0.5926 Remote Similarity NPD8378 Approved
0.5926 Remote Similarity NPD8379 Approved
0.5926 Remote Similarity NPD8296 Approved
0.5926 Remote Similarity NPD8033 Approved
0.5926 Remote Similarity NPD8335 Approved
0.5926 Remote Similarity NPD8380 Approved
0.5923 Remote Similarity NPD8297 Approved
0.5913 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5902 Remote Similarity NPD7902 Approved
0.5899 Remote Similarity NPD7736 Approved
0.5882 Remote Similarity NPD6370 Approved
0.5882 Remote Similarity NPD7637 Suspended
0.5882 Remote Similarity NPD6411 Approved
0.5852 Remote Similarity NPD8377 Approved
0.5852 Remote Similarity NPD8294 Approved
0.5846 Remote Similarity NPD6649 Approved
0.5846 Remote Similarity NPD6650 Approved
0.584 Remote Similarity NPD7632 Discontinued
0.5827 Remote Similarity NPD5739 Approved
0.5827 Remote Similarity NPD7128 Approved
0.5827 Remote Similarity NPD6402 Approved
0.5827 Remote Similarity NPD6675 Approved
0.582 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5812 Remote Similarity NPD7524 Approved
0.5809 Remote Similarity NPD6015 Approved
0.5809 Remote Similarity NPD6016 Approved
0.5789 Remote Similarity NPD6868 Approved
0.5785 Remote Similarity NPD7748 Approved
0.5781 Remote Similarity NPD6412 Phase 2
0.5778 Remote Similarity NPD4522 Approved
0.5766 Remote Similarity NPD5988 Approved
0.5736 Remote Similarity NPD6899 Approved
0.5736 Remote Similarity NPD6881 Approved
0.5736 Remote Similarity NPD7320 Approved
0.5725 Remote Similarity NPD5215 Approved
0.5725 Remote Similarity NPD7604 Phase 2
0.5714 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6101 Approved
0.5693 Remote Similarity NPD7503 Approved
0.5682 Remote Similarity NPD6882 Approved
0.5682 Remote Similarity NPD6053 Discontinued
0.5667 Remote Similarity NPD5785 Approved
0.5659 Remote Similarity NPD5697 Approved
0.5659 Remote Similarity NPD5701 Approved
0.5656 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5656 Remote Similarity NPD7900 Approved
0.5652 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5649 Remote Similarity NPD5169 Approved
0.5649 Remote Similarity NPD7290 Approved
0.5649 Remote Similarity NPD6883 Approved
0.5649 Remote Similarity NPD7102 Approved
0.5649 Remote Similarity NPD4634 Approved
0.5648 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5643 Remote Similarity NPD8273 Phase 1
0.5641 Remote Similarity NPD1694 Approved
0.562 Remote Similarity NPD7515 Phase 2
0.561 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5606 Remote Similarity NPD6869 Approved
0.5606 Remote Similarity NPD5216 Approved
0.5606 Remote Similarity NPD8130 Phase 1
0.5606 Remote Similarity NPD5127 Approved
0.5606 Remote Similarity NPD6617 Approved
0.5606 Remote Similarity NPD6847 Approved
0.5606 Remote Similarity NPD5217 Approved
0.56 Remote Similarity NPD8029 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   66575026
ChEMBL   CHEMBL2043336
ZINC  

Physicochemical Properties

Molecular Weight:  658.20
ALogP:  -0.8096
MLogP:  3.11
XLogP:  1.278
# Rotatable Bonds:  19
Polar Surface Area:  190.56
# H-Bond Aceptor:  14
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  45

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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