Natural Product: NPC119922

Natural Product ID:  NPC119922
Common Name:   Simplexin D
IUPAC Name:  
Synonyms:   Simplexin D
Molecular Formula:   C34H56O11
Standard InCHIKey:  VHXIMQMYFMEVSV-GOLZJSJYSA-N
Standard InCHI:  InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33-,34+/m1/s1
Canonical SMILES:  CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@@H]([C@H]2[C@]([C@@H]1OC(=O)C)(C)O)C[C@]([C@H](CC[C@@]3(C)OC(=O)CCC)OC(=O)CCC)(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
NPO6535 Klyxum simplex Species Alcyoniidae Eukaryota PMID[19391605]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens ED50 = 14.54 ug/ml 20163893
NPT165 Cell Line HeLa Homo sapiens ED50 > 20 ug/ml 4020828
NPT1171 Cell Line HEp-2 Homo sapiens ED50 > 20 ug/ml 4020828
NPT113 Cell Line RAW264.7 Mus musculus Activity = 37.7 % 9514015
NPT1184 Cell Line Daoy Homo sapiens ED50 = 15.34 ug/ml 25147612

  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 NPC119922 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 NPC116320
0.9737 High Similarity NPC211049
0.9375 High Similarity NPC228593
0.9375 High Similarity NPC235196
0.9351 High Similarity NPC186594
0.9342 High Similarity NPC191345
0.9342 High Similarity NPC43463
0.9342 High Similarity NPC252483
0.9114 High Similarity NPC216800
0.9079 High Similarity NPC136424
0.8961 High Similarity NPC476719
0.8824 High Similarity NPC41838
0.875 High Similarity NPC470154
0.8706 High Similarity NPC470262
0.8675 High Similarity NPC246347
0.8642 High Similarity NPC477447
0.8642 High Similarity NPC470155
0.8642 High Similarity NPC477446
0.8571 High Similarity NPC471377
0.8554 High Similarity NPC476715
0.8554 High Similarity NPC93616
0.8519 High Similarity NPC470156
0.8452 Intermediate Similarity NPC279260
0.8442 Intermediate Similarity NPC476718
0.8276 Intermediate Similarity NPC471378
0.8276 Intermediate Similarity NPC312471
0.8235 Intermediate Similarity NPC477283
0.8182 Intermediate Similarity NPC122057
0.8182 Intermediate Similarity NPC312805
0.8171 Intermediate Similarity NPC472951
0.8171 Intermediate Similarity NPC472943
0.8161 Intermediate Similarity NPC291875
0.809 Intermediate Similarity NPC475307
0.8068 Intermediate Similarity NPC470114
0.8046 Intermediate Similarity NPC92370
0.8046 Intermediate Similarity NPC470260
0.8046 Intermediate Similarity NPC476435
0.8046 Intermediate Similarity NPC75443
0.8023 Intermediate Similarity NPC215968
0.8023 Intermediate Similarity NPC155531
0.8023 Intermediate Similarity NPC476717
0.7978 Intermediate Similarity NPC91251
0.7975 Intermediate Similarity NPC123122
0.7931 Intermediate Similarity NPC44538
0.7931 Intermediate Similarity NPC213658
0.7931 Intermediate Similarity NPC110365
0.7931 Intermediate Similarity NPC62202
0.7931 Intermediate Similarity NPC45833
0.7882 Intermediate Similarity NPC239308
0.7882 Intermediate Similarity NPC470261
0.7882 Intermediate Similarity NPC476721
0.7841 Intermediate Similarity NPC201607
0.7841 Intermediate Similarity NPC476379
0.7841 Intermediate Similarity NPC56777
0.7816 Intermediate Similarity NPC475684
0.7791 Intermediate Similarity NPC18953
0.7766 Intermediate Similarity NPC272223
0.7765 Intermediate Similarity NPC477284
0.7765 Intermediate Similarity NPC154043
0.7765 Intermediate Similarity NPC60018
0.7765 Intermediate Similarity NPC202688
0.7765 Intermediate Similarity NPC286719
0.7765 Intermediate Similarity NPC477286
0.7753 Intermediate Similarity NPC161560
0.7701 Intermediate Similarity NPC196911
0.7701 Intermediate Similarity NPC477445
0.7701 Intermediate Similarity NPC266651
0.7701 Intermediate Similarity NPC471379
0.7674 Intermediate Similarity NPC111582
0.7674 Intermediate Similarity NPC477285
0.7654 Intermediate Similarity NPC470151
0.7647 Intermediate Similarity NPC118116
0.7647 Intermediate Similarity NPC190940
0.764 Intermediate Similarity NPC471221
0.764 Intermediate Similarity NPC476724
0.764 Intermediate Similarity NPC470872
0.764 Intermediate Similarity NPC476723
0.7614 Intermediate Similarity NPC474008
0.7614 Intermediate Similarity NPC471410
0.7614 Intermediate Similarity NPC131365
0.7614 Intermediate Similarity NPC471411
0.7614 Intermediate Similarity NPC103782
0.7614 Intermediate Similarity NPC114378
0.7582 Intermediate Similarity NPC473066
0.7561 Intermediate Similarity NPC472950
0.7561 Intermediate Similarity NPC472952
0.7553 Intermediate Similarity NPC111348
0.7551 Intermediate Similarity NPC470263
0.7529 Intermediate Similarity NPC474714
0.7528 Intermediate Similarity NPC5943
0.75 Intermediate Similarity NPC476725
0.7473 Intermediate Similarity NPC50443
0.7473 Intermediate Similarity NPC18536
0.7471 Intermediate Similarity NPC127917
0.7471 Intermediate Similarity NPC69953
0.7471 Intermediate Similarity NPC5958
0.7447 Intermediate Similarity NPC235109
0.7447 Intermediate Similarity NPC116683
0.7444 Intermediate Similarity NPC309656
0.7442 Intermediate Similarity NPC475743
0.7416 Intermediate Similarity NPC64862
0.7412 Intermediate Similarity NPC477287
0.7391 Intermediate Similarity NPC216137
0.7386 Intermediate Similarity NPC473299
0.7386 Intermediate Similarity NPC65133
0.7386 Intermediate Similarity NPC477434
0.7363 Intermediate Similarity NPC477443
0.7363 Intermediate Similarity NPC477440
0.7356 Intermediate Similarity NPC311642
0.7356 Intermediate Similarity NPC242771
0.7356 Intermediate Similarity NPC164289
0.7356 Intermediate Similarity NPC100366
0.7356 Intermediate Similarity NPC103171
0.734 Intermediate Similarity NPC82633
0.734 Intermediate Similarity NPC57964
0.734 Intermediate Similarity NPC94582
0.7326 Intermediate Similarity NPC186588
0.7326 Intermediate Similarity NPC471217
0.7326 Intermediate Similarity NPC471216
0.732 Intermediate Similarity NPC98225
0.7312 Intermediate Similarity NPC256104
0.7312 Intermediate Similarity NPC211845
0.7312 Intermediate Similarity NPC122083
0.7312 Intermediate Similarity NPC182740
0.7303 Intermediate Similarity NPC478111
0.7303 Intermediate Similarity NPC235402
0.7292 Intermediate Similarity NPC472144
0.7283 Intermediate Similarity NPC472146
0.7283 Intermediate Similarity NPC477442
0.7283 Intermediate Similarity NPC477433
0.7283 Intermediate Similarity NPC477444
0.7283 Intermediate Similarity NPC185529
0.7273 Intermediate Similarity NPC241959
0.7273 Intermediate Similarity NPC15091
0.7273 Intermediate Similarity NPC29342
0.7273 Intermediate Similarity NPC2572
0.7263 Intermediate Similarity NPC163685
0.7263 Intermediate Similarity NPC203434
0.7263 Intermediate Similarity NPC238796
0.7263 Intermediate Similarity NPC475765
0.7263 Intermediate Similarity NPC475785
0.7263 Intermediate Similarity NPC237071
0.7241 Intermediate Similarity NPC71541
0.7241 Intermediate Similarity NPC73515
0.7241 Intermediate Similarity NPC77003
0.7234 Intermediate Similarity NPC191915
0.7234 Intermediate Similarity NPC151214
0.7229 Intermediate Similarity NPC166250
0.7229 Intermediate Similarity NPC55508
0.7229 Intermediate Similarity NPC472944
0.7229 Intermediate Similarity NPC472945
0.7222 Intermediate Similarity NPC268633
0.7222 Intermediate Similarity NPC321812
0.7222 Intermediate Similarity NPC322922
0.7216 Intermediate Similarity NPC51579
0.7216 Intermediate Similarity NPC477656
0.7216 Intermediate Similarity NPC188968
0.7209 Intermediate Similarity NPC476176
0.7209 Intermediate Similarity NPC477282
0.7209 Intermediate Similarity NPC81074
0.7204 Intermediate Similarity NPC165180
0.7204 Intermediate Similarity NPC219516
0.7188 Intermediate Similarity NPC472145
0.7176 Intermediate Similarity NPC307865
0.7176 Intermediate Similarity NPC212453
0.7172 Intermediate Similarity NPC61442
0.7159 Intermediate Similarity NPC2096
0.7159 Intermediate Similarity NPC121121
0.7159 Intermediate Similarity NPC208912
0.7159 Intermediate Similarity NPC102156
0.7159 Intermediate Similarity NPC148740
0.7143 Intermediate Similarity NPC239938
0.7143 Intermediate Similarity NPC186851
0.7143 Intermediate Similarity NPC475574
0.7143 Intermediate Similarity NPC36479
0.7126 Intermediate Similarity NPC16449
0.7125 Intermediate Similarity NPC476928
0.7113 Intermediate Similarity NPC253995
0.7113 Intermediate Similarity NPC209798
0.7113 Intermediate Similarity NPC292775
0.7113 Intermediate Similarity NPC471374
0.7113 Intermediate Similarity NPC471375
0.7093 Intermediate Similarity NPC272841
0.7083 Intermediate Similarity NPC296936
0.7083 Intermediate Similarity NPC129569
0.7083 Intermediate Similarity NPC156377
0.7083 Intermediate Similarity NPC292718
0.7083 Intermediate Similarity NPC111834
0.7083 Intermediate Similarity NPC306797
0.7083 Intermediate Similarity NPC252056
0.7083 Intermediate Similarity NPC169270
0.7079 Intermediate Similarity NPC474253
0.7079 Intermediate Similarity NPC474346
0.7079 Intermediate Similarity NPC475820
0.7079 Intermediate Similarity NPC269684
0.7079 Intermediate Similarity NPC474284
0.7079 Intermediate Similarity NPC213737
0.7079 Intermediate Similarity NPC67158
0.7079 Intermediate Similarity NPC30102
0.7079 Intermediate Similarity NPC128816

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119922 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
0.75 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD371 Approved
0.7079 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD3669 Approved
0.68 Remote Similarity NPD1700 Approved
0.6705 Remote Similarity NPD6115 Approved
0.6705 Remote Similarity NPD6118 Approved
0.6705 Remote Similarity NPD6114 Approved
0.6705 Remote Similarity NPD6697 Approved
0.6591 Remote Similarity NPD6116 Phase 1
0.6571 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6509 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6509 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6477 Remote Similarity NPD6117 Approved
0.6449 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6442 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8171 Discontinued
0.6353 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6341 Remote Similarity NPD7909 Approved
0.6311 Remote Similarity NPD5344 Discontinued
0.6304 Remote Similarity NPD1779 Approved
0.6304 Remote Similarity NPD1780 Approved
0.6273 Remote Similarity NPD8133 Approved
0.625 Remote Similarity NPD6113 Clinical (unspecified phase)
0.625 Remote Similarity NPD1810 Approved
0.625 Remote Similarity NPD1811 Approved
0.6168 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6162 Remote Similarity NPD8034 Phase 2
0.6162 Remote Similarity NPD8035 Phase 2
0.6092 Remote Similarity NPD2686 Approved
0.6092 Remote Similarity NPD2687 Approved
0.6092 Remote Similarity NPD2254 Approved
0.6058 Remote Similarity NPD6648 Approved
0.6034 Remote Similarity NPD6921 Approved
0.6022 Remote Similarity NPD6928 Phase 2
0.6 Remote Similarity NPD7516 Approved
0.6 Remote Similarity NPD3703 Phase 2
0.6 Remote Similarity NPD3702 Approved
0.5965 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5962 Remote Similarity NPD4225 Approved
0.5962 Remote Similarity NPD7638 Approved
0.5913 Remote Similarity NPD7328 Approved
0.5913 Remote Similarity NPD7327 Approved
0.5905 Remote Similarity NPD7640 Approved
0.5905 Remote Similarity NPD7639 Approved
0.5897 Remote Similarity NPD8296 Approved
0.5897 Remote Similarity NPD8335 Approved
0.5897 Remote Similarity NPD8378 Approved
0.5897 Remote Similarity NPD8380 Approved
0.5897 Remote Similarity NPD8379 Approved
0.5893 Remote Similarity NPD8297 Approved
0.5843 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5843 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5843 Remote Similarity NPD5777 Approved
0.5823 Remote Similarity NPD3728 Approved
0.5823 Remote Similarity NPD3730 Approved
0.5818 Remote Similarity NPD6686 Approved
0.5812 Remote Similarity NPD8294 Approved
0.5812 Remote Similarity NPD6319 Approved
0.5812 Remote Similarity NPD8377 Approved
0.5806 Remote Similarity NPD4238 Approved
0.5806 Remote Similarity NPD4802 Phase 2
0.5795 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5795 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5794 Remote Similarity NPD7632 Discontinued
0.5763 Remote Similarity NPD8033 Approved
0.5743 Remote Similarity NPD46 Approved
0.5743 Remote Similarity NPD3168 Discontinued
0.5743 Remote Similarity NPD7838 Discovery
0.5743 Remote Similarity NPD6698 Approved
0.5739 Remote Similarity NPD6940 Discontinued
0.5728 Remote Similarity NPD7748 Approved
0.5727 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7902 Approved
0.5702 Remote Similarity NPD4632 Approved
0.5702 Remote Similarity NPD7507 Approved
0.5698 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5691 Remote Similarity NPD7319 Approved
0.5686 Remote Similarity NPD7983 Approved
0.5682 Remote Similarity NPD5360 Phase 3
0.5682 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5682 Remote Similarity NPD229 Approved
0.5667 Remote Similarity NPD8328 Phase 3
0.5667 Remote Similarity NPD6081 Approved
0.5663 Remote Similarity NPD3198 Approved
0.5656 Remote Similarity NPD8293 Discontinued
0.5648 Remote Similarity NPD8139 Approved
0.5648 Remote Similarity NPD8083 Approved
0.5648 Remote Similarity NPD8082 Approved
0.5648 Remote Similarity NPD8086 Approved
0.5648 Remote Similarity NPD8085 Approved
0.5648 Remote Similarity NPD8138 Approved
0.5648 Remote Similarity NPD8084 Approved
0.5636 Remote Similarity NPD6675 Approved
0.5636 Remote Similarity NPD5739 Approved
0.5636 Remote Similarity NPD7128 Approved
0.5636 Remote Similarity NPD6402 Approved
0.5632 Remote Similarity NPD4224 Phase 2
0.5631 Remote Similarity NPD6399 Phase 3
0.563 Remote Similarity NPD8516 Approved
0.563 Remote Similarity NPD8517 Approved
0.563 Remote Similarity NPD8515 Approved
0.563 Remote Similarity NPD8513 Phase 3
0.5625 Remote Similarity NPD6372 Approved
0.5625 Remote Similarity NPD6373 Approved
0.562 Remote Similarity NPD7492 Approved
0.561 Remote Similarity NPD7736 Approved
0.5607 Remote Similarity NPD8418 Phase 2
0.56 Remote Similarity NPD386 Approved
0.56 Remote Similarity NPD388 Approved
0.56 Remote Similarity NPD7524 Approved

Structure

External Identifiers

PubChem CID   44179259
ChEMBL   CHEMBL552525
ZINC  

Physicochemical Properties

Molecular Weight:  640.38
ALogP:  -1.9453
MLogP:  3.99
XLogP:  5.379
# Rotatable Bonds:  26
Polar Surface Area:  154.89
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  45

Download Data

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Biological Activities  
Similar NPs/Drugs