Natural Product: NPC186594

Natural Product ID:  NPC186594
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Klymollin E
Molecular Formula:   C28H42O11
Standard InCHIKey:  TUKIGDZBWGNFBT-SEQDWNMISA-N
Standard InCHI:  InChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@@H]([C@H]2[C@]2([C@H]1OC(=O)C)OC2)C[C@]([C@H](CC[C@@]3(C)OC(=O)C)OC(=O)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
NPO16055 Klyxum molle Species Alcyoniidae Eukaryota PMID[22004052]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus Activity = 25.7 % 22004052

  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 NPC186594 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
0.9737 High Similarity NPC216800
0.9467 High Similarity NPC43463
0.9351 High Similarity NPC119922
0.9351 High Similarity NPC116320
0.9351 High Similarity NPC211049
0.925 High Similarity NPC235196
0.925 High Similarity NPC228593
0.92 High Similarity NPC136424
0.9079 High Similarity NPC476719
0.8961 High Similarity NPC191345
0.8961 High Similarity NPC252483
0.8861 High Similarity NPC470154
0.878 High Similarity NPC246347
0.875 High Similarity NPC477447
0.875 High Similarity NPC477446
0.875 High Similarity NPC470155
0.8734 High Similarity NPC472943
0.8734 High Similarity NPC472951
0.8675 High Similarity NPC471377
0.8659 High Similarity NPC93616
0.8625 High Similarity NPC470156
0.8554 High Similarity NPC279260
0.8553 High Similarity NPC476718
0.8488 Intermediate Similarity NPC91251
0.8372 Intermediate Similarity NPC470262
0.8276 Intermediate Similarity NPC41838
0.8256 Intermediate Similarity NPC161560
0.8214 Intermediate Similarity NPC476715
0.8182 Intermediate Similarity NPC475307
0.814 Intermediate Similarity NPC470872
0.814 Intermediate Similarity NPC75443
0.814 Intermediate Similarity NPC470260
0.8118 Intermediate Similarity NPC477283
0.8101 Intermediate Similarity NPC472950
0.8101 Intermediate Similarity NPC472952
0.8077 Intermediate Similarity NPC123122
0.8023 Intermediate Similarity NPC45833
0.8023 Intermediate Similarity NPC110365
0.8023 Intermediate Similarity NPC213658
0.8023 Intermediate Similarity NPC62202
0.8023 Intermediate Similarity NPC44538
0.7955 Intermediate Similarity NPC471378
0.7955 Intermediate Similarity NPC312471
0.7931 Intermediate Similarity NPC476379
0.7907 Intermediate Similarity NPC475684
0.7907 Intermediate Similarity NPC131365
0.7907 Intermediate Similarity NPC155531
0.7907 Intermediate Similarity NPC215968
0.7907 Intermediate Similarity NPC64862
0.7882 Intermediate Similarity NPC18953
0.7865 Intermediate Similarity NPC122057
0.7865 Intermediate Similarity NPC312805
0.7857 Intermediate Similarity NPC60018
0.7857 Intermediate Similarity NPC154043
0.7857 Intermediate Similarity NPC202688
0.7841 Intermediate Similarity NPC291875
0.7831 Intermediate Similarity NPC186588
0.7816 Intermediate Similarity NPC5943
0.7791 Intermediate Similarity NPC471379
0.7791 Intermediate Similarity NPC235402
0.7791 Intermediate Similarity NPC266651
0.7791 Intermediate Similarity NPC196911
0.775 Intermediate Similarity NPC470151
0.7738 Intermediate Similarity NPC118116
0.7727 Intermediate Similarity NPC476724
0.7727 Intermediate Similarity NPC476435
0.7727 Intermediate Similarity NPC476723
0.7727 Intermediate Similarity NPC92370
0.7701 Intermediate Similarity NPC474008
0.7701 Intermediate Similarity NPC476717
0.7701 Intermediate Similarity NPC471411
0.7701 Intermediate Similarity NPC471410
0.7667 Intermediate Similarity NPC473066
0.7647 Intermediate Similarity NPC286719
0.7647 Intermediate Similarity NPC477284
0.7647 Intermediate Similarity NPC477286
0.7619 Intermediate Similarity NPC16449
0.7619 Intermediate Similarity NPC474714
0.7586 Intermediate Similarity NPC476725
0.7558 Intermediate Similarity NPC69953
0.7558 Intermediate Similarity NPC470261
0.7558 Intermediate Similarity NPC5958
0.7558 Intermediate Similarity NPC476721
0.7558 Intermediate Similarity NPC111582
0.7558 Intermediate Similarity NPC477285
0.7558 Intermediate Similarity NPC127917
0.7558 Intermediate Similarity NPC239308
0.7556 Intermediate Similarity NPC470114
0.7529 Intermediate Similarity NPC190940
0.7528 Intermediate Similarity NPC201607
0.7528 Intermediate Similarity NPC56777
0.7527 Intermediate Similarity NPC235109
0.7474 Intermediate Similarity NPC272223
0.7442 Intermediate Similarity NPC103171
0.7439 Intermediate Similarity NPC186851
0.7419 Intermediate Similarity NPC82633
0.7412 Intermediate Similarity NPC471217
0.7412 Intermediate Similarity NPC471216
0.7396 Intermediate Similarity NPC98225
0.7391 Intermediate Similarity NPC182740
0.7391 Intermediate Similarity NPC211845
0.7391 Intermediate Similarity NPC122083
0.7391 Intermediate Similarity NPC256104
0.7386 Intermediate Similarity NPC477445
0.7356 Intermediate Similarity NPC29342
0.7356 Intermediate Similarity NPC2572
0.7356 Intermediate Similarity NPC241959
0.734 Intermediate Similarity NPC252056
0.734 Intermediate Similarity NPC163685
0.7333 Intermediate Similarity NPC471221
0.7326 Intermediate Similarity NPC77003
0.7326 Intermediate Similarity NPC71541
0.7317 Intermediate Similarity NPC472944
0.7317 Intermediate Similarity NPC166250
0.7317 Intermediate Similarity NPC472945
0.7312 Intermediate Similarity NPC151214
0.7312 Intermediate Similarity NPC191915
0.7303 Intermediate Similarity NPC114378
0.7303 Intermediate Similarity NPC103782
0.7303 Intermediate Similarity NPC268633
0.7294 Intermediate Similarity NPC477287
0.7294 Intermediate Similarity NPC476176
0.7294 Intermediate Similarity NPC81074
0.7294 Intermediate Similarity NPC477282
0.7292 Intermediate Similarity NPC271295
0.7292 Intermediate Similarity NPC188968
0.7292 Intermediate Similarity NPC79303
0.7283 Intermediate Similarity NPC219516
0.7273 Intermediate Similarity NPC470263
0.7273 Intermediate Similarity NPC476702
0.7263 Intermediate Similarity NPC472998
0.7263 Intermediate Similarity NPC111348
0.7241 Intermediate Similarity NPC208912
0.7241 Intermediate Similarity NPC2096
0.7234 Intermediate Similarity NPC57964
0.7234 Intermediate Similarity NPC94582
0.7229 Intermediate Similarity NPC36479
0.7215 Intermediate Similarity NPC476928
0.7176 Intermediate Similarity NPC272841
0.7174 Intermediate Similarity NPC50443
0.7174 Intermediate Similarity NPC10274
0.7174 Intermediate Similarity NPC18536
0.7159 Intermediate Similarity NPC213737
0.7159 Intermediate Similarity NPC474284
0.7159 Intermediate Similarity NPC474253
0.7159 Intermediate Similarity NPC474346
0.7159 Intermediate Similarity NPC475820
0.7158 Intermediate Similarity NPC238796
0.7158 Intermediate Similarity NPC306797
0.7158 Intermediate Similarity NPC169270
0.7158 Intermediate Similarity NPC237071
0.7158 Intermediate Similarity NPC116683
0.7158 Intermediate Similarity NPC111834
0.7158 Intermediate Similarity NPC203434
0.7158 Intermediate Similarity NPC292718
0.7158 Intermediate Similarity NPC156377
0.7143 Intermediate Similarity NPC309656
0.7143 Intermediate Similarity NPC293223
0.7126 Intermediate Similarity NPC73515
0.7126 Intermediate Similarity NPC473257
0.7126 Intermediate Similarity NPC475743
0.7113 Intermediate Similarity NPC51579
0.7113 Intermediate Similarity NPC470030
0.7111 Intermediate Similarity NPC107603
0.7111 Intermediate Similarity NPC214315
0.7097 Intermediate Similarity NPC8729
0.7097 Intermediate Similarity NPC216137
0.7083 Intermediate Similarity NPC274793
0.7083 Intermediate Similarity NPC266417
0.7079 Intermediate Similarity NPC477434
0.7079 Intermediate Similarity NPC320824
0.7079 Intermediate Similarity NPC65133
0.7079 Intermediate Similarity NPC473299
0.7071 Intermediate Similarity NPC476837
0.7071 Intermediate Similarity NPC474575
0.7071 Intermediate Similarity NPC139181
0.7071 Intermediate Similarity NPC97260
0.7065 Intermediate Similarity NPC477440
0.7065 Intermediate Similarity NPC477443
0.7059 Intermediate Similarity NPC133596
0.7059 Intermediate Similarity NPC305939
0.7059 Intermediate Similarity NPC64081
0.7059 Intermediate Similarity NPC11907
0.7059 Intermediate Similarity NPC212453
0.7059 Intermediate Similarity NPC474574
0.7053 Intermediate Similarity NPC469583
0.7053 Intermediate Similarity NPC292178
0.7053 Intermediate Similarity NPC241047
0.7053 Intermediate Similarity NPC17336
0.7053 Intermediate Similarity NPC86893
0.7053 Intermediate Similarity NPC476720
0.7051 Intermediate Similarity NPC94897
0.7045 Intermediate Similarity NPC475388
0.7041 Intermediate Similarity NPC108227
0.7041 Intermediate Similarity NPC472554
0.7041 Intermediate Similarity NPC472081
0.7041 Intermediate Similarity NPC475574
0.7041 Intermediate Similarity NPC49532
0.7041 Intermediate Similarity NPC476512
0.7037 Intermediate Similarity NPC470833

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC186594 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
0.7595 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD371 Approved
0.6869 Remote Similarity NPD1700 Approved
0.6778 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6778 Remote Similarity NPD3669 Approved
0.67 Remote Similarity NPD5344 Discontinued
0.6571 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6509 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6436 Remote Similarity NPD6648 Approved
0.6429 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6404 Remote Similarity NPD6118 Approved
0.6404 Remote Similarity NPD6115 Approved
0.6404 Remote Similarity NPD6697 Approved
0.6404 Remote Similarity NPD6114 Approved
0.6327 Remote Similarity NPD8171 Discontinued
0.6322 Remote Similarity NPD1811 Approved
0.6322 Remote Similarity NPD1810 Approved
0.6321 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6292 Remote Similarity NPD6116 Phase 1
0.6226 Remote Similarity NPD5954 Clinical (unspecified phase)
0.618 Remote Similarity NPD6117 Approved
0.6163 Remote Similarity NPD2254 Approved
0.6163 Remote Similarity NPD2687 Approved
0.6163 Remote Similarity NPD2686 Approved
0.6122 Remote Similarity NPD3168 Discontinued
0.6111 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6928 Phase 2
0.6053 Remote Similarity NPD7516 Approved
0.6038 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6022 Remote Similarity NPD1779 Approved
0.6022 Remote Similarity NPD1780 Approved
0.5965 Remote Similarity NPD7327 Approved
0.5965 Remote Similarity NPD7328 Approved
0.5955 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5893 Remote Similarity NPD8133 Approved
0.5849 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7909 Approved
0.5812 Remote Similarity NPD6921 Approved
0.5812 Remote Similarity NPD8335 Approved
0.5812 Remote Similarity NPD8378 Approved
0.5812 Remote Similarity NPD8380 Approved
0.5812 Remote Similarity NPD8379 Approved
0.5812 Remote Similarity NPD8296 Approved
0.58 Remote Similarity NPD6698 Approved
0.58 Remote Similarity NPD7838 Discovery
0.58 Remote Similarity NPD46 Approved
0.5743 Remote Similarity NPD8034 Phase 2
0.5743 Remote Similarity NPD8035 Phase 2
0.5726 Remote Similarity NPD8294 Approved
0.5726 Remote Similarity NPD8377 Approved
0.5714 Remote Similarity NPD3703 Phase 2
0.5714 Remote Similarity NPD7638 Approved
0.5714 Remote Similarity NPD4225 Approved
0.5714 Remote Similarity NPD3702 Approved
0.5688 Remote Similarity NPD5357 Phase 1
0.5678 Remote Similarity NPD8033 Approved
0.5676 Remote Similarity NPD388 Approved
0.5676 Remote Similarity NPD386 Approved
0.566 Remote Similarity NPD7639 Approved
0.566 Remote Similarity NPD7640 Approved
0.5657 Remote Similarity NPD7524 Approved
0.5603 Remote Similarity NPD8295 Clinical (unspecified phase)
0.56 Remote Similarity NPD385 Approved
0.56 Remote Similarity NPD384 Approved

Structure

External Identifiers

PubChem CID   56834387
ChEMBL   CHEMBL1923039
ZINC  

Physicochemical Properties

Molecular Weight:  554.27
ALogP:  -1.4316
MLogP:  3.33
XLogP:  2.799
# Rotatable Bonds:  18
Polar Surface Area:  147.19
# H-Bond Aceptor:  11
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  39

Download Data

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