Natural Product: NPC191345

Natural Product ID:  NPC191345
Common Name:   Simplexin B
IUPAC Name:  
Synonyms:   Simplexin B
Molecular Formula:   C26H44O7
Standard InCHIKey:  NZZIMSYNSHSKMZ-LAHAHQCCSA-N
Standard InCHI:  InChI=1S/C26H44O7/c1-8-9-20(29)33-26(7)13-11-19(28)24(5,30)14-18-22-21(23(26)31-18)17(15(2)3)10-12-25(22,6)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1
Canonical SMILES:  CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@H](CC[C@@]([C@H]21)(C)OC(=O)C)C(C)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
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 > 20 ug/ml 24973030
NPT1184 Cell Line Daoy Homo sapiens ED50 > 20 ug/ml 26331334
NPT1171 Cell Line HEp-2 Homo sapiens ED50 > 20 ug/ml 26331334
NPT165 Cell Line HeLa Homo sapiens ED50 > 20 ug/ml 26331334

  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 NPC191345 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 NPC252483
0.9722 High Similarity NPC136424
0.96 High Similarity NPC211049
0.9459 High Similarity NPC43463
0.9342 High Similarity NPC119922
0.9342 High Similarity NPC116320
0.9324 High Similarity NPC476719
0.9114 High Similarity NPC476715
0.8961 High Similarity NPC186594
0.8784 High Similarity NPC476718
0.8765 High Similarity NPC228593
0.8765 High Similarity NPC235196
0.8734 High Similarity NPC216800
0.8718 High Similarity NPC472943
0.8718 High Similarity NPC472951
0.8554 High Similarity NPC92370
0.8537 High Similarity NPC279260
0.85 High Similarity NPC477446
0.85 High Similarity NPC477447
0.85 High Similarity NPC470155
0.8452 Intermediate Similarity NPC291875
0.8434 Intermediate Similarity NPC471377
0.8415 Intermediate Similarity NPC93616
0.8395 Intermediate Similarity NPC239308
0.8375 Intermediate Similarity NPC470154
0.8375 Intermediate Similarity NPC470156
0.8353 Intermediate Similarity NPC312471
0.8353 Intermediate Similarity NPC470262
0.8353 Intermediate Similarity NPC471378
0.8313 Intermediate Similarity NPC246347
0.8313 Intermediate Similarity NPC475684
0.8293 Intermediate Similarity NPC18953
0.8289 Intermediate Similarity NPC123122
0.8256 Intermediate Similarity NPC41838
0.8256 Intermediate Similarity NPC122057
0.8256 Intermediate Similarity NPC312805
0.8214 Intermediate Similarity NPC44538
0.8193 Intermediate Similarity NPC471379
0.8193 Intermediate Similarity NPC196911
0.8171 Intermediate Similarity NPC476721
0.8171 Intermediate Similarity NPC470261
0.8148 Intermediate Similarity NPC118116
0.8118 Intermediate Similarity NPC476435
0.8118 Intermediate Similarity NPC471221
0.8118 Intermediate Similarity NPC476723
0.8118 Intermediate Similarity NPC75443
0.8118 Intermediate Similarity NPC476724
0.8118 Intermediate Similarity NPC470260
0.8095 Intermediate Similarity NPC471410
0.8095 Intermediate Similarity NPC215968
0.8095 Intermediate Similarity NPC476717
0.8095 Intermediate Similarity NPC155531
0.8095 Intermediate Similarity NPC471411
0.8077 Intermediate Similarity NPC472950
0.8077 Intermediate Similarity NPC472952
0.8023 Intermediate Similarity NPC161560
0.8 Intermediate Similarity NPC213658
0.8 Intermediate Similarity NPC110365
0.8 Intermediate Similarity NPC45833
0.8 Intermediate Similarity NPC62202
0.7955 Intermediate Similarity NPC475307
0.7952 Intermediate Similarity NPC111582
0.7952 Intermediate Similarity NPC477285
0.7952 Intermediate Similarity NPC5958
0.7907 Intermediate Similarity NPC476379
0.7907 Intermediate Similarity NPC309656
0.7882 Intermediate Similarity NPC477283
0.7857 Intermediate Similarity NPC477434
0.7857 Intermediate Similarity NPC473299
0.7841 Intermediate Similarity NPC91251
0.7831 Intermediate Similarity NPC202688
0.7831 Intermediate Similarity NPC154043
0.7831 Intermediate Similarity NPC60018
0.7831 Intermediate Similarity NPC477286
0.7831 Intermediate Similarity NPC286719
0.7802 Intermediate Similarity NPC111348
0.7765 Intermediate Similarity NPC477445
0.7765 Intermediate Similarity NPC266651
0.7765 Intermediate Similarity NPC476725
0.7738 Intermediate Similarity NPC69953
0.7738 Intermediate Similarity NPC127917
0.7738 Intermediate Similarity NPC29342
0.7738 Intermediate Similarity NPC2572
0.7727 Intermediate Similarity NPC470114
0.7727 Intermediate Similarity NPC50443
0.7727 Intermediate Similarity NPC18536
0.7722 Intermediate Similarity NPC470151
0.7722 Intermediate Similarity NPC472944
0.7722 Intermediate Similarity NPC472945
0.7711 Intermediate Similarity NPC475743
0.7711 Intermediate Similarity NPC190940
0.7711 Intermediate Similarity NPC77003
0.7701 Intermediate Similarity NPC470872
0.7701 Intermediate Similarity NPC201607
0.7701 Intermediate Similarity NPC56777
0.7692 Intermediate Similarity NPC116683
0.7674 Intermediate Similarity NPC103782
0.7674 Intermediate Similarity NPC322922
0.7674 Intermediate Similarity NPC114378
0.7674 Intermediate Similarity NPC321812
0.7654 Intermediate Similarity NPC307865
0.7647 Intermediate Similarity NPC65133
0.764 Intermediate Similarity NPC473066
0.7634 Intermediate Similarity NPC272223
0.7632 Intermediate Similarity NPC476928
0.7619 Intermediate Similarity NPC164289
0.7619 Intermediate Similarity NPC311642
0.7619 Intermediate Similarity NPC103171
0.7619 Intermediate Similarity NPC208912
0.7619 Intermediate Similarity NPC100366
0.7619 Intermediate Similarity NPC242771
0.7619 Intermediate Similarity NPC2096
0.7614 Intermediate Similarity NPC477443
0.7614 Intermediate Similarity NPC477440
0.759 Intermediate Similarity NPC474714
0.759 Intermediate Similarity NPC471217
0.759 Intermediate Similarity NPC471216
0.7586 Intermediate Similarity NPC5943
0.7558 Intermediate Similarity NPC478111
0.7558 Intermediate Similarity NPC235402
0.7556 Intermediate Similarity NPC256104
0.7556 Intermediate Similarity NPC122083
0.7556 Intermediate Similarity NPC182740
0.7556 Intermediate Similarity NPC211845
0.7531 Intermediate Similarity NPC293223
0.7531 Intermediate Similarity NPC474020
0.7529 Intermediate Similarity NPC474346
0.7529 Intermediate Similarity NPC15091
0.7529 Intermediate Similarity NPC213737
0.7529 Intermediate Similarity NPC474253
0.7529 Intermediate Similarity NPC474284
0.7529 Intermediate Similarity NPC475820
0.7528 Intermediate Similarity NPC477442
0.7528 Intermediate Similarity NPC477433
0.7528 Intermediate Similarity NPC477444
0.7528 Intermediate Similarity NPC185529
0.7528 Intermediate Similarity NPC472146
0.75 Intermediate Similarity NPC55508
0.75 Intermediate Similarity NPC475785
0.75 Intermediate Similarity NPC235109
0.75 Intermediate Similarity NPC73515
0.75 Intermediate Similarity NPC71541
0.7473 Intermediate Similarity NPC470424
0.7471 Intermediate Similarity NPC64862
0.7471 Intermediate Similarity NPC131365
0.7471 Intermediate Similarity NPC474008
0.747 Intermediate Similarity NPC477287
0.747 Intermediate Similarity NPC476176
0.747 Intermediate Similarity NPC477282
0.747 Intermediate Similarity NPC81074
0.7444 Intermediate Similarity NPC208839
0.7444 Intermediate Similarity NPC165180
0.7442 Intermediate Similarity NPC79308
0.7439 Intermediate Similarity NPC64081
0.7439 Intermediate Similarity NPC11907
0.7439 Intermediate Similarity NPC474574
0.7439 Intermediate Similarity NPC133596
0.7423 Intermediate Similarity NPC470263
0.7412 Intermediate Similarity NPC121121
0.7412 Intermediate Similarity NPC102156
0.7412 Intermediate Similarity NPC148740
0.7412 Intermediate Similarity NPC477284
0.7407 Intermediate Similarity NPC186851
0.7407 Intermediate Similarity NPC36479
0.7391 Intermediate Similarity NPC476720
0.7391 Intermediate Similarity NPC82633
0.7386 Intermediate Similarity NPC239938
0.7381 Intermediate Similarity NPC186588
0.7349 Intermediate Similarity NPC177343
0.7349 Intermediate Similarity NPC471045
0.7349 Intermediate Similarity NPC272841
0.734 Intermediate Similarity NPC472144
0.7317 Intermediate Similarity NPC107963
0.7312 Intermediate Similarity NPC163685
0.7312 Intermediate Similarity NPC156377
0.7312 Intermediate Similarity NPC237071
0.7312 Intermediate Similarity NPC203434
0.7312 Intermediate Similarity NPC475765
0.7312 Intermediate Similarity NPC238796
0.7303 Intermediate Similarity NPC221993
0.7284 Intermediate Similarity NPC308489
0.7284 Intermediate Similarity NPC166250
0.7283 Intermediate Similarity NPC470423
0.7283 Intermediate Similarity NPC191915
0.7283 Intermediate Similarity NPC476722
0.7283 Intermediate Similarity NPC151214
0.7273 Intermediate Similarity NPC472272
0.7273 Intermediate Similarity NPC214315
0.7273 Intermediate Similarity NPC80700
0.7262 Intermediate Similarity NPC201276
0.7262 Intermediate Similarity NPC80891
0.7262 Intermediate Similarity NPC220379
0.7253 Intermediate Similarity NPC475878
0.7253 Intermediate Similarity NPC8729
0.7253 Intermediate Similarity NPC219516
0.7241 Intermediate Similarity NPC471044
0.7241 Intermediate Similarity NPC473336
0.7241 Intermediate Similarity NPC291310
0.7237 Intermediate Similarity NPC476702
0.7234 Intermediate Similarity NPC472273

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC191345 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
0.7342 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD371 Approved
0.7143 Intermediate Similarity NPD6115 Approved
0.7143 Intermediate Similarity NPD6118 Approved
0.7143 Intermediate Similarity NPD6114 Approved
0.7143 Intermediate Similarity NPD6697 Approved
0.7126 Intermediate Similarity NPD3669 Approved
0.7126 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD6116 Phase 1
0.6905 Remote Similarity NPD6117 Approved
0.679 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1700 Approved
0.6667 Remote Similarity NPD1810 Approved
0.6667 Remote Similarity NPD1811 Approved
0.6667 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6602 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6517 Remote Similarity NPD1780 Approved
0.6517 Remote Similarity NPD1779 Approved
0.6471 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6458 Remote Similarity NPD8171 Discontinued
0.6404 Remote Similarity NPD6928 Phase 2
0.6395 Remote Similarity NPD3703 Phase 2
0.6381 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6375 Remote Similarity NPD7909 Approved
0.6337 Remote Similarity NPD5344 Discontinued
0.631 Remote Similarity NPD2687 Approved
0.631 Remote Similarity NPD2686 Approved
0.631 Remote Similarity NPD2254 Approved
0.63 Remote Similarity NPD7638 Approved
0.63 Remote Similarity NPD4225 Approved
0.6296 Remote Similarity NPD8133 Approved
0.6267 Remote Similarity NPD3730 Approved
0.6267 Remote Similarity NPD3728 Approved
0.6238 Remote Similarity NPD7640 Approved
0.6238 Remote Similarity NPD7639 Approved
0.6235 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6235 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6207 Remote Similarity NPD3702 Approved
0.619 Remote Similarity NPD3699 Clinical (unspecified phase)
0.619 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6186 Remote Similarity NPD8034 Phase 2
0.6186 Remote Similarity NPD8035 Phase 2
0.6168 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6117 Remote Similarity NPD7632 Discontinued
0.6076 Remote Similarity NPD3198 Approved
0.6064 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6047 Remote Similarity NPD5777 Approved
0.6036 Remote Similarity NPD6940 Discontinued
0.6 Remote Similarity NPD4802 Phase 2
0.6 Remote Similarity NPD4238 Approved
0.6 Remote Similarity NPD4632 Approved
0.5982 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6686 Approved
0.5972 Remote Similarity NPD384 Approved
0.5972 Remote Similarity NPD385 Approved
0.5965 Remote Similarity NPD6319 Approved
0.5943 Remote Similarity NPD6402 Approved
0.5943 Remote Similarity NPD6675 Approved
0.5943 Remote Similarity NPD5739 Approved
0.5943 Remote Similarity NPD7128 Approved
0.593 Remote Similarity NPD4245 Approved
0.593 Remote Similarity NPD4244 Approved
0.5929 Remote Similarity NPD7327 Approved
0.5929 Remote Similarity NPD7328 Approved
0.5922 Remote Similarity NPD6648 Approved
0.5918 Remote Similarity NPD6698 Approved
0.5918 Remote Similarity NPD46 Approved
0.5913 Remote Similarity NPD6921 Approved
0.5909 Remote Similarity NPD8297 Approved
0.5904 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5904 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5897 Remote Similarity NPD7492 Approved
0.5888 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5888 Remote Similarity NPD6412 Phase 2
0.5882 Remote Similarity NPD5360 Phase 3
0.5882 Remote Similarity NPD229 Approved
0.5882 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5877 Remote Similarity NPD7516 Approved
0.5862 Remote Similarity NPD6081 Approved
0.5847 Remote Similarity NPD6616 Approved
0.5847 Remote Similarity NPD7507 Approved
0.5844 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7320 Approved
0.5833 Remote Similarity NPD6881 Approved
0.5833 Remote Similarity NPD386 Approved
0.5833 Remote Similarity NPD6899 Approved
0.5833 Remote Similarity NPD4224 Phase 2
0.5833 Remote Similarity NPD388 Approved
0.5826 Remote Similarity NPD6059 Approved
0.5826 Remote Similarity NPD8294 Approved
0.5826 Remote Similarity NPD8377 Approved
0.5826 Remote Similarity NPD6054 Approved
0.5814 Remote Similarity NPD3698 Phase 2
0.58 Remote Similarity NPD6399 Phase 3
0.5798 Remote Similarity NPD7078 Approved
0.5798 Remote Similarity NPD8293 Discontinued
0.578 Remote Similarity NPD6372 Approved
0.578 Remote Similarity NPD6373 Approved
0.5776 Remote Similarity NPD8033 Approved
0.5776 Remote Similarity NPD8378 Approved
0.5776 Remote Similarity NPD8380 Approved
0.5776 Remote Similarity NPD8296 Approved
0.5776 Remote Similarity NPD8379 Approved
0.5776 Remote Similarity NPD8335 Approved
0.5773 Remote Similarity NPD4250 Approved
0.5773 Remote Similarity NPD4251 Approved
0.5769 Remote Similarity NPD8418 Phase 2
0.5758 Remote Similarity NPD7838 Discovery
0.575 Remote Similarity NPD7736 Approved
0.5747 Remote Similarity NPD4787 Phase 1
0.5747 Remote Similarity NPD4789 Approved
0.5743 Remote Similarity NPD7748 Approved
0.5741 Remote Similarity NPD5697 Approved
0.5741 Remote Similarity NPD5701 Approved
0.5728 Remote Similarity NPD7902 Approved
0.5727 Remote Similarity NPD7102 Approved
0.5727 Remote Similarity NPD7290 Approved
0.5727 Remote Similarity NPD6883 Approved
0.5726 Remote Similarity NPD6370 Approved
0.5702 Remote Similarity NPD6009 Approved
0.5702 Remote Similarity NPD7115 Discovery
0.5702 Remote Similarity NPD7319 Approved
0.5701 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5701 Remote Similarity NPD4056 Clinical (unspecified phase)
0.57 Remote Similarity NPD7515 Phase 2
0.57 Remote Similarity NPD7983 Approved
0.5699 Remote Similarity NPD7525 Registered
0.5696 Remote Similarity NPD2267 Suspended
0.5678 Remote Similarity NPD8328 Phase 3
0.5678 Remote Similarity NPD7604 Phase 2
0.5676 Remote Similarity NPD6869 Approved
0.5676 Remote Similarity NPD6847 Approved
0.5676 Remote Similarity NPD6650 Approved
0.5676 Remote Similarity NPD6617 Approved
0.5676 Remote Similarity NPD6649 Approved
0.5676 Remote Similarity NPD8130 Phase 1
0.567 Remote Similarity NPD4249 Approved
0.566 Remote Similarity NPD8084 Approved
0.566 Remote Similarity NPD8138 Approved
0.566 Remote Similarity NPD8139 Approved
0.566 Remote Similarity NPD8086 Approved
0.566 Remote Similarity NPD8082 Approved
0.566 Remote Similarity NPD8083 Approved
0.566 Remote Similarity NPD8085 Approved
0.5652 Remote Similarity NPD3671 Phase 1
0.5648 Remote Similarity NPD6008 Approved
0.5644 Remote Similarity NPD5779 Approved
0.5644 Remote Similarity NPD5778 Approved
0.5641 Remote Similarity NPD615 Clinical (unspecified phase)
0.5641 Remote Similarity NPD7503 Approved
0.5641 Remote Similarity NPD8513 Phase 3
0.5641 Remote Similarity NPD8515 Approved
0.5641 Remote Similarity NPD6015 Approved
0.5641 Remote Similarity NPD6016 Approved
0.5641 Remote Similarity NPD8516 Approved
0.5641 Remote Similarity NPD5983 Phase 2
0.5641 Remote Similarity NPD8517 Approved
0.5636 Remote Similarity NPD6013 Approved
0.5636 Remote Similarity NPD6012 Approved
0.5636 Remote Similarity NPD6014 Approved
0.5625 Remote Similarity NPD6882 Approved
0.5612 Remote Similarity NPD7524 Approved
0.5607 Remote Similarity NPD8275 Approved
0.5607 Remote Similarity NPD8276 Approved
0.56 Remote Similarity NPD3168 Discontinued

Structure

External Identifiers

PubChem CID   44179257
ChEMBL   CHEMBL562378
ZINC  

Physicochemical Properties

Molecular Weight:  468.31
ALogP:  -0.7473
MLogP:  3.55
XLogP:  4.955
# Rotatable Bonds:  16
Polar Surface Area:  102.29
# H-Bond Aceptor:  7
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  33

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