Natural Product: NPC282598

Natural Product ID:  NPC282598
Common Name:   Acetylelatol
IUPAC Name:   [(3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-yl] acetate
Synonyms:   Acetylelatol
Molecular Formula:   C17H24BrClO2
Standard InCHIKey:  GQCHYEJJCOTYBA-YQQAZPJKSA-N
Standard InCHI:  InChI=1S/C17H24BrClO2/c1-10-6-7-17(9-13(10)19)11(2)8-14(21-12(3)20)15(18)16(17,4)5/h14-15H,2,6-9H2,1,3-5H3/t14-,15-,17+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)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
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota PMID[16309323]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 22400 nM PubChem BioAssay data set
NPT189 Cell Line Vero Chlorocebus aethiops IC50 > 53000 nM PubChem BioAssay data set
NPT165 Cell Line HeLa Homo sapiens IC50 = 13700 nM PubChem BioAssay data set
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 28000 nM PubChem BioAssay data set
NPT165 Cell Line HeLa Homo sapiens IC50 = 50300 nM PubChem BioAssay data set
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 44600 nM PubChem BioAssay data set

  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 NPC282598 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
0.9241 High Similarity NPC15714
0.8605 High Similarity NPC76909
0.8415 Intermediate Similarity NPC31330
0.7711 Intermediate Similarity NPC474946
0.7711 Intermediate Similarity NPC35397
0.7558 Intermediate Similarity NPC83436
0.7273 Intermediate Similarity NPC113024
0.7241 Intermediate Similarity NPC215307
0.7241 Intermediate Similarity NPC274750
0.7222 Intermediate Similarity NPC97491
0.7222 Intermediate Similarity NPC273356
0.7191 Intermediate Similarity NPC311891
0.7159 Intermediate Similarity NPC44083
0.7159 Intermediate Similarity NPC153987
0.7126 Intermediate Similarity NPC283619
0.7097 Intermediate Similarity NPC109900
0.7033 Intermediate Similarity NPC132386
0.7 Intermediate Similarity NPC195334
0.7 Intermediate Similarity NPC25554
0.7 Intermediate Similarity NPC142163
0.7 Intermediate Similarity NPC290495
0.7 Intermediate Similarity NPC108476
0.6966 Remote Similarity NPC100906
0.6923 Remote Similarity NPC286786
0.6923 Remote Similarity NPC256112
0.6923 Remote Similarity NPC471218
0.6889 Remote Similarity NPC269791
0.6882 Remote Similarity NPC469570
0.6882 Remote Similarity NPC48210
0.6854 Remote Similarity NPC35574
0.6818 Remote Similarity NPC30575
0.6818 Remote Similarity NPC469581
0.6813 Remote Similarity NPC473420
0.6809 Remote Similarity NPC102996
0.6809 Remote Similarity NPC474970
0.6782 Remote Similarity NPC277993
0.6782 Remote Similarity NPC33876
0.6782 Remote Similarity NPC77724
0.6778 Remote Similarity NPC242767
0.6778 Remote Similarity NPC476603
0.6742 Remote Similarity NPC189206
0.6737 Remote Similarity NPC102640
0.6703 Remote Similarity NPC233332
0.6703 Remote Similarity NPC469802
0.6702 Remote Similarity NPC191965
0.6702 Remote Similarity NPC35933
0.6667 Remote Similarity NPC139206
0.6667 Remote Similarity NPC474789
0.6667 Remote Similarity NPC188896
0.6667 Remote Similarity NPC69713
0.6667 Remote Similarity NPC52108
0.6632 Remote Similarity NPC264127
0.6632 Remote Similarity NPC137306
0.6632 Remote Similarity NPC9892
0.6632 Remote Similarity NPC91525
0.6632 Remote Similarity NPC325594
0.6632 Remote Similarity NPC6979
0.6632 Remote Similarity NPC329943
0.6632 Remote Similarity NPC286153
0.6632 Remote Similarity NPC10005
0.6632 Remote Similarity NPC84121
0.663 Remote Similarity NPC170303
0.6627 Remote Similarity NPC474768
0.6598 Remote Similarity NPC246028
0.6598 Remote Similarity NPC261320
0.6596 Remote Similarity NPC306951
0.6596 Remote Similarity NPC96055
0.6596 Remote Similarity NPC139566
0.6593 Remote Similarity NPC158565
0.6591 Remote Similarity NPC71152
0.6562 Remote Similarity NPC478104
0.6562 Remote Similarity NPC162107
0.6562 Remote Similarity NPC46912
0.6562 Remote Similarity NPC280810
0.6559 Remote Similarity NPC73882
0.6556 Remote Similarity NPC84868
0.6531 Remote Similarity NPC474728
0.6531 Remote Similarity NPC220216
0.6531 Remote Similarity NPC48732
0.6526 Remote Similarity NPC474013
0.6526 Remote Similarity NPC476602
0.6522 Remote Similarity NPC268827
0.6522 Remote Similarity NPC469580
0.6505 Remote Similarity NPC110897
0.65 Remote Similarity NPC240206
0.6495 Remote Similarity NPC472220
0.6495 Remote Similarity NPC470613
0.6495 Remote Similarity NPC224145
0.6495 Remote Similarity NPC97884
0.6495 Remote Similarity NPC473879
0.6495 Remote Similarity NPC477128
0.6495 Remote Similarity NPC470612
0.6489 Remote Similarity NPC470948
0.6489 Remote Similarity NPC476927
0.6489 Remote Similarity NPC222358
0.6484 Remote Similarity NPC4827
0.6484 Remote Similarity NPC184737
0.6465 Remote Similarity NPC77099
0.6465 Remote Similarity NPC124374
0.6465 Remote Similarity NPC60755
0.6465 Remote Similarity NPC470590
0.6465 Remote Similarity NPC49420
0.6465 Remote Similarity NPC285184
0.6465 Remote Similarity NPC26888
0.6458 Remote Similarity NPC329692
0.6458 Remote Similarity NPC73038
0.6458 Remote Similarity NPC473226
0.6458 Remote Similarity NPC471219
0.6452 Remote Similarity NPC475665
0.6452 Remote Similarity NPC159148
0.6452 Remote Similarity NPC476101
0.6452 Remote Similarity NPC327002
0.6444 Remote Similarity NPC41017
0.6444 Remote Similarity NPC92489
0.6444 Remote Similarity NPC476607
0.6437 Remote Similarity NPC92801
0.6436 Remote Similarity NPC257510
0.6436 Remote Similarity NPC299714
0.6429 Remote Similarity NPC470588
0.6429 Remote Similarity NPC224552
0.6429 Remote Similarity NPC475049
0.6429 Remote Similarity NPC474889
0.6429 Remote Similarity NPC73995
0.6429 Remote Similarity NPC473647
0.6429 Remote Similarity NPC239453
0.6421 Remote Similarity NPC100391
0.6421 Remote Similarity NPC312660
0.6421 Remote Similarity NPC102048
0.6413 Remote Similarity NPC305835
0.6413 Remote Similarity NPC327674
0.6413 Remote Similarity NPC47808
0.64 Remote Similarity NPC473678
0.64 Remote Similarity NPC99653
0.6395 Remote Similarity NPC208999
0.6392 Remote Similarity NPC174273
0.6392 Remote Similarity NPC471779
0.6392 Remote Similarity NPC473097
0.6392 Remote Similarity NPC166857
0.6392 Remote Similarity NPC131329
0.6392 Remote Similarity NPC245004
0.6383 Remote Similarity NPC178676
0.6374 Remote Similarity NPC472300
0.6364 Remote Similarity NPC113989
0.6364 Remote Similarity NPC148414
0.6364 Remote Similarity NPC471896
0.6364 Remote Similarity NPC152467
0.6364 Remote Similarity NPC175628
0.6364 Remote Similarity NPC280149
0.6364 Remote Similarity NPC120840
0.6364 Remote Similarity NPC78973
0.6364 Remote Similarity NPC221111
0.6364 Remote Similarity NPC111585
0.6364 Remote Similarity NPC44240
0.6364 Remote Similarity NPC328141
0.6354 Remote Similarity NPC323765
0.6354 Remote Similarity NPC109528
0.6344 Remote Similarity NPC473685
0.6344 Remote Similarity NPC281880
0.6344 Remote Similarity NPC195424
0.6344 Remote Similarity NPC304194
0.6344 Remote Similarity NPC206735
0.6344 Remote Similarity NPC474978
0.6337 Remote Similarity NPC472416
0.6337 Remote Similarity NPC470697
0.6337 Remote Similarity NPC472360
0.6337 Remote Similarity NPC38830
0.6337 Remote Similarity NPC474922
0.6327 Remote Similarity NPC290690
0.6327 Remote Similarity NPC131453
0.6327 Remote Similarity NPC242864
0.6327 Remote Similarity NPC246708
0.6327 Remote Similarity NPC277771
0.6327 Remote Similarity NPC473242
0.6327 Remote Similarity NPC474845
0.6327 Remote Similarity NPC473229
0.6327 Remote Similarity NPC181225
0.6327 Remote Similarity NPC215831
0.6327 Remote Similarity NPC474512
0.6327 Remote Similarity NPC17733
0.6327 Remote Similarity NPC93411
0.6327 Remote Similarity NPC470629
0.6327 Remote Similarity NPC40552
0.6322 Remote Similarity NPC22301
0.6316 Remote Similarity NPC57370
0.6316 Remote Similarity NPC23748
0.6316 Remote Similarity NPC474193
0.6316 Remote Similarity NPC49208
0.6316 Remote Similarity NPC193198
0.6316 Remote Similarity NPC12283
0.6304 Remote Similarity NPC321514
0.63 Remote Similarity NPC477574
0.63 Remote Similarity NPC177641
0.63 Remote Similarity NPC234335
0.63 Remote Similarity NPC186363
0.63 Remote Similarity NPC233345
0.6292 Remote Similarity NPC476609
0.6292 Remote Similarity NPC471799
0.6289 Remote Similarity NPC131813
0.6289 Remote Similarity NPC195640
0.6289 Remote Similarity NPC55309

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC282598 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
0.6289 Remote Similarity NPD7146 Approved
0.6289 Remote Similarity NPD7521 Approved
0.6289 Remote Similarity NPD6409 Approved
0.6289 Remote Similarity NPD7334 Approved
0.6289 Remote Similarity NPD6684 Approved
0.6289 Remote Similarity NPD5330 Approved
0.6238 Remote Similarity NPD6399 Phase 3
0.6176 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7900 Approved
0.6176 Remote Similarity NPD7748 Approved
0.6162 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6162 Remote Similarity NPD6903 Approved
0.61 Remote Similarity NPD6051 Approved
0.6087 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7632 Discontinued
0.6064 Remote Similarity NPD7645 Phase 2
0.6061 Remote Similarity NPD3573 Approved
0.6042 Remote Similarity NPD3667 Approved
0.602 Remote Similarity NPD1694 Approved
0.6 Remote Similarity NPD7902 Approved
0.6 Remote Similarity NPD6672 Approved
0.6 Remote Similarity NPD5737 Approved
0.598 Remote Similarity NPD6411 Approved
0.598 Remote Similarity NPD7515 Phase 2
0.5978 Remote Similarity NPD7339 Approved
0.5978 Remote Similarity NPD6942 Approved
0.5962 Remote Similarity NPD5654 Approved
0.5918 Remote Similarity NPD3668 Phase 3
0.5918 Remote Similarity NPD4786 Approved
0.5876 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5862 Remote Similarity NPD6274 Approved
0.5862 Remote Similarity NPD6868 Approved
0.5849 Remote Similarity NPD5959 Approved
0.5806 Remote Similarity NPD8039 Approved
0.58 Remote Similarity NPD3618 Phase 1
0.58 Remote Similarity NPD6098 Approved
0.5794 Remote Similarity NPD4225 Approved
0.5794 Remote Similarity NPD7638 Approved
0.5784 Remote Similarity NPD6101 Approved
0.5784 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6008 Approved
0.5763 Remote Similarity NPD6313 Approved
0.5763 Remote Similarity NPD6314 Approved
0.5763 Remote Similarity NPD6335 Approved
0.5747 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5741 Remote Similarity NPD7640 Approved
0.5741 Remote Similarity NPD7639 Approved
0.5714 Remote Similarity NPD7101 Approved
0.5714 Remote Similarity NPD7100 Approved
0.57 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5699 Remote Similarity NPD6924 Approved
0.5699 Remote Similarity NPD6926 Approved
0.5686 Remote Similarity NPD5208 Approved
0.5682 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5673 Remote Similarity NPD8035 Phase 2
0.5673 Remote Similarity NPD8034 Phase 2
0.567 Remote Similarity NPD7525 Registered
0.567 Remote Similarity NPD4748 Discontinued
0.566 Remote Similarity NPD6356 Clinical (unspecified phase)
0.566 Remote Similarity NPD5695 Phase 3
0.5638 Remote Similarity NPD8264 Approved
0.5631 Remote Similarity NPD5328 Approved
0.5631 Remote Similarity NPD6673 Approved
0.5631 Remote Similarity NPD6080 Approved
0.5631 Remote Similarity NPD6904 Approved
0.5625 Remote Similarity NPD6402 Approved
0.5625 Remote Similarity NPD6675 Approved
0.5625 Remote Similarity NPD5739 Approved
0.5625 Remote Similarity NPD7128 Approved
0.5619 Remote Similarity NPD5778 Approved
0.5619 Remote Similarity NPD5779 Approved
0.56 Remote Similarity NPD3665 Phase 1
0.56 Remote Similarity NPD6400 Clinical (unspecified phase)
0.56 Remote Similarity NPD3666 Approved
0.56 Remote Similarity NPD3133 Approved

Structure

External Identifiers

PubChem CID   11588882
ChEMBL   CHEMBL449240
ZINC  

Physicochemical Properties

Molecular Weight:  374.06
ALogP:  3.5544
MLogP:  2.89
XLogP:  3.781
# Rotatable Bonds:  8
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  21

Download Data

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Similar NPs/Drugs