Natural Product: NPC216800

Natural Product ID:  NPC216800
Common Name:   Klymollin H
IUPAC Name:  
Synonyms:   Klymollin H
Molecular Formula:   C27H40O11
Standard InCHIKey:  PJSHPOHLUBKHTG-ADWFZQLOSA-N
Standard InCHI:  InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1
Canonical SMILES:  O=CO[C@H]1CC[C@@](C)(OC(=O)C)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@@H]([C@@H]([C@]21CO2)OC(=O)C)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
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 = 32.6 % 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 NPC216800 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 NPC186594
0.9221 High Similarity NPC43463
0.9114 High Similarity NPC211049
0.9114 High Similarity NPC119922
0.9114 High Similarity NPC116320
0.9024 High Similarity NPC235196
0.9024 High Similarity NPC228593
0.8961 High Similarity NPC136424
0.8846 High Similarity NPC476719
0.8734 High Similarity NPC191345
0.8734 High Similarity NPC252483
0.8642 High Similarity NPC470154
0.8571 High Similarity NPC246347
0.8537 High Similarity NPC470155
0.8537 High Similarity NPC477447
0.8537 High Similarity NPC477446
0.8519 High Similarity NPC472951
0.8519 High Similarity NPC472943
0.8471 Intermediate Similarity NPC471377
0.8452 Intermediate Similarity NPC93616
0.8415 Intermediate Similarity NPC470156
0.8353 Intermediate Similarity NPC279260
0.8333 Intermediate Similarity NPC476718
0.8295 Intermediate Similarity NPC91251
0.8202 Intermediate Similarity NPC475307
0.8182 Intermediate Similarity NPC470262
0.8161 Intermediate Similarity NPC470872
0.809 Intermediate Similarity NPC41838
0.8068 Intermediate Similarity NPC161560
0.8046 Intermediate Similarity NPC62202
0.8046 Intermediate Similarity NPC45833
0.8046 Intermediate Similarity NPC213658
0.8046 Intermediate Similarity NPC110365
0.8023 Intermediate Similarity NPC476715
0.7955 Intermediate Similarity NPC75443
0.7955 Intermediate Similarity NPC470260
0.7931 Intermediate Similarity NPC477283
0.7907 Intermediate Similarity NPC18953
0.7901 Intermediate Similarity NPC472952
0.7901 Intermediate Similarity NPC472950
0.7875 Intermediate Similarity NPC123122
0.7857 Intermediate Similarity NPC186588
0.7841 Intermediate Similarity NPC44538
0.7816 Intermediate Similarity NPC235402
0.7778 Intermediate Similarity NPC471378
0.7778 Intermediate Similarity NPC312471
0.7753 Intermediate Similarity NPC476379
0.7727 Intermediate Similarity NPC155531
0.7727 Intermediate Similarity NPC215968
0.7727 Intermediate Similarity NPC474008
0.7727 Intermediate Similarity NPC475684
0.7727 Intermediate Similarity NPC64862
0.7727 Intermediate Similarity NPC471411
0.7727 Intermediate Similarity NPC471410
0.7727 Intermediate Similarity NPC131365
0.7692 Intermediate Similarity NPC122057
0.7692 Intermediate Similarity NPC312805
0.7674 Intermediate Similarity NPC60018
0.7674 Intermediate Similarity NPC154043
0.7674 Intermediate Similarity NPC202688
0.7667 Intermediate Similarity NPC291875
0.764 Intermediate Similarity NPC5943
0.7614 Intermediate Similarity NPC471379
0.7614 Intermediate Similarity NPC266651
0.7614 Intermediate Similarity NPC196911
0.7561 Intermediate Similarity NPC470151
0.7558 Intermediate Similarity NPC118116
0.7556 Intermediate Similarity NPC92370
0.7556 Intermediate Similarity NPC476724
0.7556 Intermediate Similarity NPC476435
0.7556 Intermediate Similarity NPC476723
0.7528 Intermediate Similarity NPC476717
0.75 Intermediate Similarity NPC473066
0.7471 Intermediate Similarity NPC477286
0.7471 Intermediate Similarity NPC477284
0.7471 Intermediate Similarity NPC286719
0.7442 Intermediate Similarity NPC16449
0.7442 Intermediate Similarity NPC474714
0.7442 Intermediate Similarity NPC471216
0.7442 Intermediate Similarity NPC471217
0.7416 Intermediate Similarity NPC476725
0.7391 Intermediate Similarity NPC470114
0.7386 Intermediate Similarity NPC69953
0.7386 Intermediate Similarity NPC477285
0.7386 Intermediate Similarity NPC127917
0.7386 Intermediate Similarity NPC470261
0.7386 Intermediate Similarity NPC241959
0.7386 Intermediate Similarity NPC111582
0.7386 Intermediate Similarity NPC239308
0.7386 Intermediate Similarity NPC5958
0.7386 Intermediate Similarity NPC476721
0.7368 Intermediate Similarity NPC252056
0.7368 Intermediate Similarity NPC235109
0.7363 Intermediate Similarity NPC201607
0.7363 Intermediate Similarity NPC56777
0.7356 Intermediate Similarity NPC71541
0.7356 Intermediate Similarity NPC190940
0.7349 Intermediate Similarity NPC166250
0.734 Intermediate Similarity NPC151214
0.734 Intermediate Similarity NPC191915
0.7333 Intermediate Similarity NPC268633
0.732 Intermediate Similarity NPC272223
0.7273 Intermediate Similarity NPC103171
0.7273 Intermediate Similarity NPC208912
0.7273 Intermediate Similarity NPC2096
0.7263 Intermediate Similarity NPC94582
0.7263 Intermediate Similarity NPC57964
0.7263 Intermediate Similarity NPC82633
0.7262 Intermediate Similarity NPC186851
0.7245 Intermediate Similarity NPC98225
0.7234 Intermediate Similarity NPC211845
0.7234 Intermediate Similarity NPC256104
0.7234 Intermediate Similarity NPC122083
0.7234 Intermediate Similarity NPC182740
0.7222 Intermediate Similarity NPC477445
0.7209 Intermediate Similarity NPC272841
0.7191 Intermediate Similarity NPC474253
0.7191 Intermediate Similarity NPC474284
0.7191 Intermediate Similarity NPC2572
0.7191 Intermediate Similarity NPC29342
0.7191 Intermediate Similarity NPC474346
0.7191 Intermediate Similarity NPC475820
0.7191 Intermediate Similarity NPC213737
0.7188 Intermediate Similarity NPC237071
0.7188 Intermediate Similarity NPC163685
0.7188 Intermediate Similarity NPC238796
0.7188 Intermediate Similarity NPC203434
0.7174 Intermediate Similarity NPC471221
0.7159 Intermediate Similarity NPC77003
0.7159 Intermediate Similarity NPC475743
0.7143 Intermediate Similarity NPC51579
0.7143 Intermediate Similarity NPC271295
0.7143 Intermediate Similarity NPC470030
0.7143 Intermediate Similarity NPC114378
0.7143 Intermediate Similarity NPC472945
0.7143 Intermediate Similarity NPC79303
0.7143 Intermediate Similarity NPC103782
0.7143 Intermediate Similarity NPC188968
0.7143 Intermediate Similarity NPC107603
0.7143 Intermediate Similarity NPC472944
0.7129 Intermediate Similarity NPC470263
0.7128 Intermediate Similarity NPC219516
0.7126 Intermediate Similarity NPC477287
0.7126 Intermediate Similarity NPC476176
0.7126 Intermediate Similarity NPC81074
0.7126 Intermediate Similarity NPC477282
0.7113 Intermediate Similarity NPC111348
0.7113 Intermediate Similarity NPC266417
0.7113 Intermediate Similarity NPC472998
0.71 Intermediate Similarity NPC139181
0.71 Intermediate Similarity NPC476837
0.71 Intermediate Similarity NPC97260
0.7089 Intermediate Similarity NPC476702
0.7087 Intermediate Similarity NPC305939
0.7071 Intermediate Similarity NPC475574
0.7071 Intermediate Similarity NPC108227
0.7071 Intermediate Similarity NPC472081
0.7071 Intermediate Similarity NPC476512
0.7065 Intermediate Similarity NPC472396
0.7059 Intermediate Similarity NPC36479
0.7041 Intermediate Similarity NPC471375
0.7041 Intermediate Similarity NPC209798
0.7041 Intermediate Similarity NPC471374
0.7041 Intermediate Similarity NPC292775
0.7037 Intermediate Similarity NPC476928
0.7021 Intermediate Similarity NPC10274
0.7021 Intermediate Similarity NPC50443
0.7021 Intermediate Similarity NPC18536
0.7019 Intermediate Similarity NPC86217
0.7011 Intermediate Similarity NPC177343
0.701 Intermediate Similarity NPC475785
0.701 Intermediate Similarity NPC296936
0.701 Intermediate Similarity NPC292718
0.701 Intermediate Similarity NPC156377
0.701 Intermediate Similarity NPC116683
0.701 Intermediate Similarity NPC111834
0.701 Intermediate Similarity NPC306797
0.701 Intermediate Similarity NPC169270
0.701 Intermediate Similarity NPC475765
0.7 Intermediate Similarity NPC134967
0.7 Intermediate Similarity NPC470029
0.7 Intermediate Similarity NPC310138
0.7 Intermediate Similarity NPC15091
0.7 Intermediate Similarity NPC114700
0.6989 Remote Similarity NPC309656
0.6979 Remote Similarity NPC477224
0.6979 Remote Similarity NPC113500
0.6979 Remote Similarity NPC3538
0.6977 Remote Similarity NPC107963
0.6977 Remote Similarity NPC293223
0.697 Remote Similarity NPC471428
0.697 Remote Similarity NPC471427
0.697 Remote Similarity NPC471426
0.6966 Remote Similarity NPC473257
0.6966 Remote Similarity NPC73515
0.6957 Remote Similarity NPC214315
0.6947 Remote Similarity NPC216137
0.6947 Remote Similarity NPC293609
0.6947 Remote Similarity NPC8729
0.6941 Remote Similarity NPC308489

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC216800 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
0.7407 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD371 Approved
0.6813 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3669 Approved
0.6733 Remote Similarity NPD1700 Approved
0.6569 Remote Similarity NPD5344 Discontinued
0.6449 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6389 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1811 Approved
0.6364 Remote Similarity NPD1810 Approved
0.6364 Remote Similarity NPD8171 Discontinued
0.6311 Remote Similarity NPD6648 Approved
0.6279 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6264 Remote Similarity NPD6118 Approved
0.6264 Remote Similarity NPD6114 Approved
0.6264 Remote Similarity NPD6115 Approved
0.6264 Remote Similarity NPD6697 Approved
0.6207 Remote Similarity NPD2687 Approved
0.6207 Remote Similarity NPD2686 Approved
0.6207 Remote Similarity NPD2254 Approved
0.6204 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6116 Phase 1
0.6147 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6087 Remote Similarity NPD7516 Approved
0.6075 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6064 Remote Similarity NPD1779 Approved
0.6064 Remote Similarity NPD1780 Approved
0.6044 Remote Similarity NPD6117 Approved
0.6 Remote Similarity NPD7327 Approved
0.6 Remote Similarity NPD3168 Discontinued
0.6 Remote Similarity NPD7328 Approved
0.5957 Remote Similarity NPD6928 Phase 2
0.5929 Remote Similarity NPD8133 Approved
0.5847 Remote Similarity NPD8335 Approved
0.5847 Remote Similarity NPD8379 Approved
0.5847 Remote Similarity NPD8296 Approved
0.5847 Remote Similarity NPD8380 Approved
0.5847 Remote Similarity NPD8378 Approved
0.5824 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5763 Remote Similarity NPD8377 Approved
0.5763 Remote Similarity NPD8294 Approved
0.5741 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6921 Approved
0.5714 Remote Similarity NPD8033 Approved
0.5698 Remote Similarity NPD7909 Approved
0.5686 Remote Similarity NPD7838 Discovery
0.5686 Remote Similarity NPD46 Approved
0.5686 Remote Similarity NPD6698 Approved
0.5656 Remote Similarity NPD7507 Approved
0.5645 Remote Similarity NPD7319 Approved
0.5641 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5631 Remote Similarity NPD8034 Phase 2
0.5631 Remote Similarity NPD8035 Phase 2
0.5625 Remote Similarity NPD6686 Approved
0.5607 Remote Similarity NPD4225 Approved
0.5607 Remote Similarity NPD7638 Approved

Structure

External Identifiers

PubChem CID   56655570
ChEMBL   CHEMBL1923042
ZINC  

Physicochemical Properties

Molecular Weight:  540.26
ALogP:  -1.5104
MLogP:  3.22
XLogP:  2.563
# Rotatable Bonds:  17
Polar Surface Area:  147.19
# H-Bond Aceptor:  11
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  38

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