Natural Product: NPC92370

Natural Product ID:  NPC92370
Common Name:   Simplexin A
IUPAC Name:  
Synonyms:   Simplexin A
Molecular Formula:   C26H42O6
Standard InCHIKey:  UKQZTSVTMXZKLS-VLVNKJQTSA-N
Standard InCHI:  InChI=1S/C26H42O6/c1-8-9-21(29)32-26(7)13-11-19(28)16(4)14-20-23-22(24(26)30-20)18(15(2)3)10-12-25(23,6)31-17(5)27/h15,18-20,22-24,28H,4,8-14H2,1-3,5-7H3/t18-,19+,20-,22-,23-,24-,25-,26-/m1/s1
Canonical SMILES:  CCCC(=O)O[C@]1(C)CC[C@H](O)C(=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
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
NPT113 Cell Line RAW264.7 Mus musculus Activity = 15.9 % 9514015
NPT1184 Cell Line Daoy Homo sapiens ED50 = 10.37 ug/ml Open TG-GATES in vivo data: Pathology
NPT83 Cell Line MCF7 Homo sapiens ED50 = 12.06 ug/ml Open TG-GATES in vivo data: Pathology
NPT165 Cell Line HeLa Homo sapiens ED50 > 20 ug/ml Open TG-GATES in vivo data: Pathology
NPT1171 Cell Line HEp-2 Homo sapiens ED50 = 12.1 ug/ml Open TG-GATES in vivo data: Pathology

  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 NPC92370 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
0.988 High Similarity NPC291875
0.9756 High Similarity NPC475684
0.9639 High Similarity NPC44538
0.9529 High Similarity NPC312471
0.9529 High Similarity NPC471378
0.9524 High Similarity NPC476723
0.9524 High Similarity NPC470260
0.9524 High Similarity NPC476724
0.9524 High Similarity NPC75443
0.9412 High Similarity NPC161560
0.9398 High Similarity NPC471379
0.9398 High Similarity NPC196911
0.939 High Similarity NPC5958
0.9195 High Similarity NPC91251
0.9195 High Similarity NPC122057
0.9195 High Similarity NPC312805
0.9157 High Similarity NPC239308
0.9146 High Similarity NPC77003
0.9059 High Similarity NPC322922
0.9059 High Similarity NPC321812
0.8941 High Similarity NPC476725
0.8929 High Similarity NPC127917
0.8916 High Similarity NPC118116
0.8696 High Similarity NPC111348
0.8636 High Similarity NPC309656
0.8588 High Similarity NPC103171
0.8556 High Similarity NPC8729
0.8556 High Similarity NPC208839
0.8554 High Similarity NPC252483
0.8554 High Similarity NPC191345
0.8511 High Similarity NPC272223
0.8478 Intermediate Similarity NPC476720
0.8454 Intermediate Similarity NPC470263
0.8352 Intermediate Similarity NPC165180
0.8333 Intermediate Similarity NPC264610
0.8313 Intermediate Similarity NPC293223
0.8313 Intermediate Similarity NPC329626
0.8313 Intermediate Similarity NPC136424
0.8256 Intermediate Similarity NPC211049
0.8242 Intermediate Similarity NPC153853
0.8202 Intermediate Similarity NPC214315
0.8193 Intermediate Similarity NPC36479
0.8172 Intermediate Similarity NPC476722
0.8132 Intermediate Similarity NPC194642
0.8118 Intermediate Similarity NPC43463
0.8105 Intermediate Similarity NPC473244
0.8065 Intermediate Similarity NPC147272
0.8046 Intermediate Similarity NPC116320
0.8046 Intermediate Similarity NPC119922
0.8043 Intermediate Similarity NPC48732
0.8 Intermediate Similarity NPC284518
0.8 Intermediate Similarity NPC476719
0.7979 Intermediate Similarity NPC476716
0.7957 Intermediate Similarity NPC41838
0.7917 Intermediate Similarity NPC473963
0.7895 Intermediate Similarity NPC259042
0.7895 Intermediate Similarity NPC241047
0.7895 Intermediate Similarity NPC157686
0.7889 Intermediate Similarity NPC476715
0.7889 Intermediate Similarity NPC164424
0.7879 Intermediate Similarity NPC61442
0.7879 Intermediate Similarity NPC473694
0.7879 Intermediate Similarity NPC475334
0.7879 Intermediate Similarity NPC475623
0.7872 Intermediate Similarity NPC99653
0.7872 Intermediate Similarity NPC26046
0.7857 Intermediate Similarity NPC308824
0.7849 Intermediate Similarity NPC123252
0.7849 Intermediate Similarity NPC194485
0.7849 Intermediate Similarity NPC53890
0.7849 Intermediate Similarity NPC219937
0.7826 Intermediate Similarity NPC160304
0.7812 Intermediate Similarity NPC93245
0.7812 Intermediate Similarity NPC306797
0.7812 Intermediate Similarity NPC473964
0.7812 Intermediate Similarity NPC221801
0.7812 Intermediate Similarity NPC471765
0.7812 Intermediate Similarity NPC256227
0.7812 Intermediate Similarity NPC111834
0.7812 Intermediate Similarity NPC169270
0.7812 Intermediate Similarity NPC292718
0.7812 Intermediate Similarity NPC284194
0.7812 Intermediate Similarity NPC211810
0.78 Intermediate Similarity NPC201144
0.78 Intermediate Similarity NPC80809
0.78 Intermediate Similarity NPC121518
0.78 Intermediate Similarity NPC181104
0.78 Intermediate Similarity NPC475335
0.78 Intermediate Similarity NPC288502
0.78 Intermediate Similarity NPC475331
0.78 Intermediate Similarity NPC103298
0.7789 Intermediate Similarity NPC472360
0.7789 Intermediate Similarity NPC469596
0.7789 Intermediate Similarity NPC472416
0.7789 Intermediate Similarity NPC225474
0.7789 Intermediate Similarity NPC148000
0.7789 Intermediate Similarity NPC24861
0.7778 Intermediate Similarity NPC97505
0.7778 Intermediate Similarity NPC299963
0.7766 Intermediate Similarity NPC219516
0.7766 Intermediate Similarity NPC473675
0.7766 Intermediate Similarity NPC471747
0.7766 Intermediate Similarity NPC124374
0.7755 Intermediate Similarity NPC38855
0.7742 Intermediate Similarity NPC253618
0.7742 Intermediate Similarity NPC246028
0.7742 Intermediate Similarity NPC77001
0.7738 Intermediate Similarity NPC476718
0.7732 Intermediate Similarity NPC472998
0.7732 Intermediate Similarity NPC474395
0.7732 Intermediate Similarity NPC253586
0.7727 Intermediate Similarity NPC186594
0.7723 Intermediate Similarity NPC60315
0.7708 Intermediate Similarity NPC86893
0.7708 Intermediate Similarity NPC292178
0.77 Intermediate Similarity NPC72842
0.77 Intermediate Similarity NPC156681
0.77 Intermediate Similarity NPC99510
0.7692 Intermediate Similarity NPC157476
0.7677 Intermediate Similarity NPC144486
0.7677 Intermediate Similarity NPC98225
0.767 Intermediate Similarity NPC154906
0.766 Intermediate Similarity NPC10274
0.766 Intermediate Similarity NPC471371
0.766 Intermediate Similarity NPC471370
0.766 Intermediate Similarity NPC220216
0.7653 Intermediate Similarity NPC469725
0.7647 Intermediate Similarity NPC187435
0.7647 Intermediate Similarity NPC67321
0.7629 Intermediate Similarity NPC472995
0.7624 Intermediate Similarity NPC474550
0.7624 Intermediate Similarity NPC475585
0.7624 Intermediate Similarity NPC473577
0.7624 Intermediate Similarity NPC473543
0.7609 Intermediate Similarity NPC228593
0.7609 Intermediate Similarity NPC235196
0.7604 Intermediate Similarity NPC96736
0.7604 Intermediate Similarity NPC178949
0.7604 Intermediate Similarity NPC3359
0.7604 Intermediate Similarity NPC39453
0.76 Intermediate Similarity NPC238397
0.76 Intermediate Similarity NPC471363
0.76 Intermediate Similarity NPC472552
0.76 Intermediate Similarity NPC31085
0.76 Intermediate Similarity NPC164551
0.7582 Intermediate Similarity NPC151176
0.7582 Intermediate Similarity NPC3464
0.7582 Intermediate Similarity NPC102048
0.7582 Intermediate Similarity NPC475963
0.7579 Intermediate Similarity NPC130840
0.7579 Intermediate Similarity NPC198054
0.7576 Intermediate Similarity NPC108371
0.7576 Intermediate Similarity NPC477655
0.7576 Intermediate Similarity NPC47024
0.7576 Intermediate Similarity NPC477656
0.7576 Intermediate Similarity NPC188968
0.7573 Intermediate Similarity NPC217921
0.7573 Intermediate Similarity NPC38948
0.7573 Intermediate Similarity NPC472218
0.7573 Intermediate Similarity NPC128795
0.7573 Intermediate Similarity NPC135015
0.7573 Intermediate Similarity NPC37628
0.7573 Intermediate Similarity NPC48548
0.7573 Intermediate Similarity NPC472217
0.7573 Intermediate Similarity NPC472219
0.7556 Intermediate Similarity NPC216800
0.7556 Intermediate Similarity NPC472504
0.7553 Intermediate Similarity NPC116620
0.7553 Intermediate Similarity NPC261320
0.7551 Intermediate Similarity NPC274793
0.7551 Intermediate Similarity NPC120446
0.7551 Intermediate Similarity NPC254121
0.7551 Intermediate Similarity NPC136781
0.7549 Intermediate Similarity NPC475290
0.7549 Intermediate Similarity NPC470980
0.7549 Intermediate Similarity NPC111952
0.7528 Intermediate Similarity NPC472943
0.7528 Intermediate Similarity NPC472951
0.7527 Intermediate Similarity NPC166857
0.7526 Intermediate Similarity NPC471786
0.7526 Intermediate Similarity NPC276110
0.7526 Intermediate Similarity NPC37603
0.7526 Intermediate Similarity NPC469583
0.7526 Intermediate Similarity NPC90014
0.7525 Intermediate Similarity NPC127933
0.7525 Intermediate Similarity NPC473523
0.7525 Intermediate Similarity NPC7613
0.7525 Intermediate Similarity NPC475889
0.7525 Intermediate Similarity NPC134270
0.7525 Intermediate Similarity NPC471467
0.7525 Intermediate Similarity NPC7644
0.7524 Intermediate Similarity NPC475668
0.7524 Intermediate Similarity NPC473921
0.7524 Intermediate Similarity NPC475480
0.75 Intermediate Similarity NPC206618
0.75 Intermediate Similarity NPC121218
0.75 Intermediate Similarity NPC42662
0.75 Intermediate Similarity NPC49532
0.75 Intermediate Similarity NPC476132
0.75 Intermediate Similarity NPC40728

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC92370 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
0.7327 Intermediate Similarity NPD5344 Discontinued
0.73 Intermediate Similarity NPD4225 Approved
0.7228 Intermediate Similarity NPD7639 Approved
0.7228 Intermediate Similarity NPD7640 Approved
0.7129 Intermediate Similarity NPD7638 Approved
0.7059 Intermediate Similarity NPD6648 Approved
0.6916 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6909 Remote Similarity NPD8133 Approved
0.6869 Remote Similarity NPD8034 Phase 2
0.6869 Remote Similarity NPD8035 Phase 2
0.6852 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6804 Remote Similarity NPD4251 Approved
0.6804 Remote Similarity NPD4250 Approved
0.68 Remote Similarity NPD5778 Approved
0.68 Remote Similarity NPD5779 Approved
0.6771 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6768 Remote Similarity NPD6698 Approved
0.6768 Remote Similarity NPD46 Approved
0.6762 Remote Similarity NPD7632 Discontinued
0.6701 Remote Similarity NPD4249 Approved
0.67 Remote Similarity NPD7637 Suspended
0.67 Remote Similarity NPD7983 Approved
0.6667 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6636 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6634 Remote Similarity NPD6399 Phase 3
0.6633 Remote Similarity NPD7524 Approved
0.6606 Remote Similarity NPD6686 Approved
0.66 Remote Similarity NPD7838 Discovery
0.6596 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4822 Approved
0.6596 Remote Similarity NPD4821 Approved
0.6596 Remote Similarity NPD4819 Approved
0.6596 Remote Similarity NPD4820 Approved
0.6579 Remote Similarity NPD7115 Discovery
0.6574 Remote Similarity NPD5739 Approved
0.6574 Remote Similarity NPD7128 Approved
0.6574 Remote Similarity NPD6675 Approved
0.6574 Remote Similarity NPD6402 Approved
0.6562 Remote Similarity NPD6695 Phase 3
0.6545 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6522 Remote Similarity NPD7327 Approved
0.6522 Remote Similarity NPD7328 Approved
0.6518 Remote Similarity NPD8297 Approved
0.6496 Remote Similarity NPD8517 Approved
0.6496 Remote Similarity NPD8513 Phase 3
0.6496 Remote Similarity NPD8515 Approved
0.6496 Remote Similarity NPD8516 Approved
0.6496 Remote Similarity NPD8033 Approved
0.6476 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7492 Approved
0.6466 Remote Similarity NPD7516 Approved
0.646 Remote Similarity NPD4632 Approved
0.6455 Remote Similarity NPD6881 Approved
0.6455 Remote Similarity NPD7320 Approved
0.6455 Remote Similarity NPD6899 Approved
0.6436 Remote Similarity NPD3168 Discontinued
0.6429 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6422 Remote Similarity NPD6008 Approved
0.6421 Remote Similarity NPD7525 Registered
0.6417 Remote Similarity NPD6616 Approved
0.6417 Remote Similarity NPD7507 Approved
0.641 Remote Similarity NPD8377 Approved
0.641 Remote Similarity NPD6059 Approved
0.641 Remote Similarity NPD6319 Approved
0.641 Remote Similarity NPD6054 Approved
0.641 Remote Similarity NPD8294 Approved
0.6408 Remote Similarity NPD7748 Approved
0.6396 Remote Similarity NPD6373 Approved
0.6396 Remote Similarity NPD6372 Approved
0.6392 Remote Similarity NPD7154 Phase 3
0.6392 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6392 Remote Similarity NPD3669 Approved
0.6383 Remote Similarity NPD6115 Approved
0.6383 Remote Similarity NPD4271 Approved
0.6383 Remote Similarity NPD6118 Approved
0.6383 Remote Similarity NPD6114 Approved
0.6383 Remote Similarity NPD4268 Approved
0.6383 Remote Similarity NPD6697 Approved
0.6381 Remote Similarity NPD7902 Approved
0.6373 Remote Similarity NPD7515 Phase 2
0.6372 Remote Similarity NPD6053 Discontinued
0.6364 Remote Similarity NPD7078 Approved
0.6364 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5697 Approved
0.6364 Remote Similarity NPD6412 Phase 2
0.6364 Remote Similarity NPD8293 Discontinued
0.6364 Remote Similarity NPD5701 Approved
0.6356 Remote Similarity NPD8378 Approved
0.6356 Remote Similarity NPD8296 Approved
0.6356 Remote Similarity NPD8380 Approved
0.6356 Remote Similarity NPD8335 Approved
0.6356 Remote Similarity NPD8379 Approved
0.6339 Remote Similarity NPD7290 Approved
0.6339 Remote Similarity NPD6883 Approved
0.6339 Remote Similarity NPD6371 Approved
0.6339 Remote Similarity NPD7102 Approved
0.6337 Remote Similarity NPD6101 Approved
0.6337 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7736 Approved
0.6303 Remote Similarity NPD6370 Approved
0.63 Remote Similarity NPD7750 Discontinued
0.6293 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6293 Remote Similarity NPD6009 Approved
0.6283 Remote Similarity NPD6649 Approved
0.6283 Remote Similarity NPD6847 Approved
0.6283 Remote Similarity NPD6869 Approved
0.6283 Remote Similarity NPD6617 Approved
0.6283 Remote Similarity NPD6650 Approved
0.6283 Remote Similarity NPD8130 Phase 1
0.6277 Remote Similarity NPD6116 Phase 1
0.626 Remote Similarity NPD7319 Approved
0.625 Remote Similarity NPD6012 Approved
0.625 Remote Similarity NPD6014 Approved
0.625 Remote Similarity NPD6930 Phase 2
0.625 Remote Similarity NPD7604 Phase 2
0.625 Remote Similarity NPD6013 Approved
0.625 Remote Similarity NPD6931 Approved
0.6235 Remote Similarity NPD1145 Discontinued
0.623 Remote Similarity NPD8074 Phase 3
0.6228 Remote Similarity NPD6882 Approved
0.6226 Remote Similarity NPD6083 Phase 2
0.6226 Remote Similarity NPD6084 Phase 2
0.6224 Remote Similarity NPD5362 Discontinued
0.6218 Remote Similarity NPD7503 Approved
0.6218 Remote Similarity NPD6921 Approved
0.6218 Remote Similarity NPD5983 Phase 2
0.6218 Remote Similarity NPD6015 Approved
0.6218 Remote Similarity NPD6016 Approved
0.6214 Remote Similarity NPD6411 Approved
0.6207 Remote Similarity NPD371 Approved
0.617 Remote Similarity NPD6117 Approved
0.6167 Remote Similarity NPD5988 Approved
0.6162 Remote Similarity NPD4786 Approved
0.6161 Remote Similarity NPD6011 Approved
0.6148 Remote Similarity NPD6336 Discontinued
0.6147 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6147 Remote Similarity NPD5211 Phase 2
0.6146 Remote Similarity NPD6929 Approved
0.6146 Remote Similarity NPD7645 Phase 2
0.614 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6122 Remote Similarity NPD3667 Approved
0.6122 Remote Similarity NPD6435 Approved
0.6116 Remote Similarity NPD8328 Phase 3
0.61 Remote Similarity NPD1733 Clinical (unspecified phase)
0.61 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6095 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5282 Discontinued
0.6095 Remote Similarity NPD7900 Approved
0.6075 Remote Similarity NPD4755 Approved
0.6061 Remote Similarity NPD5331 Approved
0.6061 Remote Similarity NPD5332 Approved
0.6058 Remote Similarity NPD7087 Discontinued
0.6055 Remote Similarity NPD1700 Approved
0.604 Remote Similarity NPD3618 Phase 1
0.6038 Remote Similarity NPD5695 Phase 3
0.6036 Remote Similarity NPD5141 Approved
0.602 Remote Similarity NPD5369 Approved
0.602 Remote Similarity NPD4790 Discontinued
0.6019 Remote Similarity NPD5328 Approved
0.6019 Remote Similarity NPD1695 Approved
0.6 Remote Similarity NPD4202 Approved
0.5984 Remote Similarity NPD6067 Discontinued
0.5982 Remote Similarity NPD5357 Phase 1
0.5981 Remote Similarity NPD7839 Suspended
0.598 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5963 Remote Similarity NPD4696 Approved
0.5963 Remote Similarity NPD4700 Approved
0.5963 Remote Similarity NPD5285 Approved
0.5963 Remote Similarity NPD5286 Approved
0.596 Remote Similarity NPD4270 Approved
0.596 Remote Similarity NPD4269 Approved
0.5957 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5957 Remote Similarity NPD1810 Approved
0.5957 Remote Similarity NPD1811 Approved
0.5941 Remote Similarity NPD6893 Approved
0.5938 Remote Similarity NPD5776 Phase 2
0.5938 Remote Similarity NPD6925 Approved
0.5932 Remote Similarity NPD6274 Approved
0.592 Remote Similarity NPD6033 Approved
0.5918 Remote Similarity NPD7332 Phase 2
0.5918 Remote Similarity NPD7514 Phase 3
0.5918 Remote Similarity NPD5368 Approved
0.5917 Remote Similarity NPD7100 Approved
0.5917 Remote Similarity NPD7101 Approved
0.5913 Remote Similarity NPD4634 Approved
0.5905 Remote Similarity NPD6079 Approved
0.59 Remote Similarity NPD4788 Approved
0.5895 Remote Similarity NPD7339 Approved
0.5895 Remote Similarity NPD6942 Approved
0.5888 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5888 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6409 Approved
0.5882 Remote Similarity NPD7521 Approved
0.5882 Remote Similarity NPD5786 Approved
0.5882 Remote Similarity NPD7334 Approved
0.5882 Remote Similarity NPD5330 Approved
0.5882 Remote Similarity NPD7146 Approved
0.5882 Remote Similarity NPD6684 Approved

Structure

External Identifiers

PubChem CID   44179181
ChEMBL   CHEMBL564625
ZINC  

Physicochemical Properties

Molecular Weight:  450.30
ALogP:  -0.1229
MLogP:  3.66
XLogP:  4.785
# Rotatable Bonds:  14
Polar Surface Area:  82.06
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  32

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs