Natural Product: NPC35751

Natural Product ID:  NPC35751
Common Name:   Acetyljaspiferal E
IUPAC Name:   (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-[(E)-5-oxopent-3-en-2-ylidene]-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
Synonyms:   Acetyljaspiferal E
Molecular Formula:   C24H32O6
Standard InCHIKey:  WHGWJEWDUBCQJM-MGYIBXFFSA-N
Standard InCHI:  InChI=1S/C24H32O6/c1-14(7-6-12-25)20-16(27)13-18-22(3)11-9-19(30-15(2)26)24(5,21(28)29)17(22)8-10-23(18,20)4/h6-7,12,17-19H,8-11,13H2,1-5H3,(H,28,29)/b7-6+,20-14+/t17-,18+,19-,22+,23+,24-/m1/s1
Canonical SMILES:  O=C/C=C/C(=C/1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)O)OC(=O)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
NPO28502 Rhabdastrella globostellata Species Ancorinidae Eukaryota PMID[17524651]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens Ratio IC50 = 15 20643902
NPT737 Cell Line HUVEC Homo sapiens Ratio IC50 = 13 20643902
NPT2 Others Unspecified IC50 = 34000 nM DrugMatrix in vivo data: Pathology
NPT737 Cell Line HUVEC Homo sapiens IC50 = 2200 nM 12502332
NPT737 Cell Line HUVEC Homo sapiens Ratio IC50 = 14 25468043
NPT2 Others Unspecified IC50 = 28000 nM 19114678
NPT111 Cell Line K562 Homo sapiens IC50 = 32000 nM 10.1021/np50028a014

  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 NPC35751 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
0.9674 High Similarity NPC151725
0.9674 High Similarity NPC122324
0.9674 High Similarity NPC106425
0.9462 High Similarity NPC471153
0.9355 High Similarity NPC88310
0.9278 High Similarity NPC72151
0.9247 High Similarity NPC471078
0.9247 High Similarity NPC473280
0.9247 High Similarity NPC473431
0.9247 High Similarity NPC473435
0.9175 High Similarity NPC320447
0.913 High Similarity NPC475965
0.913 High Similarity NPC474842
0.9072 High Similarity NPC282524
0.8958 High Similarity NPC2049
0.8913 High Similarity NPC80335
0.8889 High Similarity NPC475526
0.8889 High Similarity NPC473283
0.8889 High Similarity NPC329345
0.8878 High Similarity NPC115899
0.8866 High Similarity NPC108368
0.8866 High Similarity NPC57079
0.8854 High Similarity NPC301534
0.8854 High Similarity NPC250757
0.8812 High Similarity NPC473284
0.8788 High Similarity NPC114540
0.8788 High Similarity NPC32577
0.8788 High Similarity NPC155332
0.8776 High Similarity NPC266955
0.8725 High Similarity NPC473482
0.8725 High Similarity NPC318363
0.8725 High Similarity NPC475418
0.8713 High Similarity NPC266570
0.871 High Similarity NPC292491
0.871 High Similarity NPC310752
0.87 High Similarity NPC475050
0.8641 High Similarity NPC475065
0.8627 High Similarity NPC329048
0.8627 High Similarity NPC330011
0.8602 High Similarity NPC141292
0.8571 High Similarity NPC110937
0.8557 High Similarity NPC180950
0.8476 Intermediate Similarity NPC474315
0.8469 Intermediate Similarity NPC327788
0.8469 Intermediate Similarity NPC471039
0.8454 Intermediate Similarity NPC299100
0.8454 Intermediate Similarity NPC474690
0.8454 Intermediate Similarity NPC471040
0.8454 Intermediate Similarity NPC124207
0.8438 Intermediate Similarity NPC474018
0.8438 Intermediate Similarity NPC473986
0.8396 Intermediate Similarity NPC69291
0.8384 Intermediate Similarity NPC108078
0.8384 Intermediate Similarity NPC26413
0.8367 Intermediate Similarity NPC139459
0.8351 Intermediate Similarity NPC474185
0.8333 Intermediate Similarity NPC161638
0.8333 Intermediate Similarity NPC471896
0.8333 Intermediate Similarity NPC176883
0.8317 Intermediate Similarity NPC118174
0.8317 Intermediate Similarity NPC194028
0.8317 Intermediate Similarity NPC168319
0.8317 Intermediate Similarity NPC473514
0.8283 Intermediate Similarity NPC98874
0.8283 Intermediate Similarity NPC242848
0.8269 Intermediate Similarity NPC220974
0.8235 Intermediate Similarity NPC22388
0.8229 Intermediate Similarity NPC474570
0.8229 Intermediate Similarity NPC474704
0.8229 Intermediate Similarity NPC475921
0.8224 Intermediate Similarity NPC475970
0.8218 Intermediate Similarity NPC475202
0.8218 Intermediate Similarity NPC475385
0.8218 Intermediate Similarity NPC477521
0.8218 Intermediate Similarity NPC475392
0.82 Intermediate Similarity NPC474785
0.82 Intermediate Similarity NPC253826
0.82 Intermediate Similarity NPC474938
0.82 Intermediate Similarity NPC21728
0.82 Intermediate Similarity NPC89225
0.8191 Intermediate Similarity NPC76333
0.819 Intermediate Similarity NPC220155
0.8182 Intermediate Similarity NPC209355
0.8182 Intermediate Similarity NPC210214
0.8182 Intermediate Similarity NPC280725
0.8182 Intermediate Similarity NPC148523
0.8173 Intermediate Similarity NPC189863
0.8163 Intermediate Similarity NPC139692
0.8163 Intermediate Similarity NPC79117
0.8155 Intermediate Similarity NPC112009
0.8155 Intermediate Similarity NPC180204
0.8155 Intermediate Similarity NPC312900
0.8152 Intermediate Similarity NPC90055
0.8148 Intermediate Similarity NPC122056
0.8144 Intermediate Similarity NPC111585
0.8144 Intermediate Similarity NPC191684
0.8144 Intermediate Similarity NPC148414
0.8144 Intermediate Similarity NPC175628
0.8137 Intermediate Similarity NPC224720
0.8137 Intermediate Similarity NPC476240
0.8137 Intermediate Similarity NPC476223
0.8125 Intermediate Similarity NPC104560
0.8125 Intermediate Similarity NPC473229
0.8119 Intermediate Similarity NPC471966
0.8119 Intermediate Similarity NPC316598
0.8119 Intermediate Similarity NPC114274
0.8113 Intermediate Similarity NPC170221
0.8113 Intermediate Similarity NPC10064
0.81 Intermediate Similarity NPC167193
0.81 Intermediate Similarity NPC120708
0.81 Intermediate Similarity NPC472806
0.8095 Intermediate Similarity NPC44063
0.8095 Intermediate Similarity NPC179380
0.8081 Intermediate Similarity NPC49670
0.8081 Intermediate Similarity NPC159410
0.8081 Intermediate Similarity NPC78580
0.8081 Intermediate Similarity NPC74751
0.8081 Intermediate Similarity NPC184006
0.8081 Intermediate Similarity NPC222047
0.8081 Intermediate Similarity NPC47853
0.8081 Intermediate Similarity NPC23621
0.8077 Intermediate Similarity NPC472868
0.8073 Intermediate Similarity NPC147912
0.8073 Intermediate Similarity NPC67259
0.8061 Intermediate Similarity NPC26888
0.8061 Intermediate Similarity NPC476187
0.8061 Intermediate Similarity NPC272746
0.8061 Intermediate Similarity NPC471901
0.8058 Intermediate Similarity NPC473163
0.8058 Intermediate Similarity NPC40918
0.8041 Intermediate Similarity NPC474889
0.8041 Intermediate Similarity NPC84271
0.8041 Intermediate Similarity NPC102414
0.8041 Intermediate Similarity NPC31985
0.8041 Intermediate Similarity NPC77168
0.8041 Intermediate Similarity NPC1015
0.8041 Intermediate Similarity NPC128496
0.8039 Intermediate Similarity NPC201406
0.8039 Intermediate Similarity NPC117685
0.8039 Intermediate Similarity NPC476274
0.8039 Intermediate Similarity NPC476299
0.8039 Intermediate Similarity NPC470906
0.8039 Intermediate Similarity NPC474012
0.8039 Intermediate Similarity NPC476303
0.8037 Intermediate Similarity NPC6206
0.8037 Intermediate Similarity NPC474567
0.8037 Intermediate Similarity NPC179642
0.8037 Intermediate Similarity NPC16270
0.8036 Intermediate Similarity NPC184555
0.8036 Intermediate Similarity NPC476962
0.8021 Intermediate Similarity NPC96496
0.8021 Intermediate Similarity NPC474684
0.8021 Intermediate Similarity NPC142361
0.802 Intermediate Similarity NPC473456
0.802 Intermediate Similarity NPC156546
0.8019 Intermediate Similarity NPC476802
0.8019 Intermediate Similarity NPC102843
0.8019 Intermediate Similarity NPC89171
0.8 Intermediate Similarity NPC274417
0.8 Intermediate Similarity NPC317586
0.8 Intermediate Similarity NPC29447
0.8 Intermediate Similarity NPC476963
0.8 Intermediate Similarity NPC195715
0.8 Intermediate Similarity NPC473648
0.8 Intermediate Similarity NPC279974
0.8 Intermediate Similarity NPC171395
0.8 Intermediate Similarity NPC470229
0.8 Intermediate Similarity NPC23241
0.8 Intermediate Similarity NPC470574
0.8 Intermediate Similarity NPC470016
0.7982 Intermediate Similarity NPC73050
0.7982 Intermediate Similarity NPC55602
0.7981 Intermediate Similarity NPC95899
0.7981 Intermediate Similarity NPC282233
0.7981 Intermediate Similarity NPC264048
0.7981 Intermediate Similarity NPC95585
0.7981 Intermediate Similarity NPC120321
0.7981 Intermediate Similarity NPC476889
0.798 Intermediate Similarity NPC287118
0.798 Intermediate Similarity NPC214756
0.798 Intermediate Similarity NPC471902
0.798 Intermediate Similarity NPC294263
0.798 Intermediate Similarity NPC295643
0.798 Intermediate Similarity NPC162615
0.798 Intermediate Similarity NPC272075
0.798 Intermediate Similarity NPC141497
0.798 Intermediate Similarity NPC298554
0.798 Intermediate Similarity NPC170220
0.798 Intermediate Similarity NPC152778
0.798 Intermediate Similarity NPC205034
0.798 Intermediate Similarity NPC107674
0.798 Intermediate Similarity NPC470224
0.798 Intermediate Similarity NPC473690
0.798 Intermediate Similarity NPC38232
0.7961 Intermediate Similarity NPC99411
0.7961 Intermediate Similarity NPC477053
0.7961 Intermediate Similarity NPC93744
0.7961 Intermediate Similarity NPC476888
0.7961 Intermediate Similarity NPC148279
0.7961 Intermediate Similarity NPC477051

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC35751 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
0.819 Intermediate Similarity NPD6899 Approved
0.819 Intermediate Similarity NPD6881 Approved
0.8095 Intermediate Similarity NPD5697 Approved
0.8081 Intermediate Similarity NPD7748 Approved
0.8061 Intermediate Similarity NPD6079 Approved
0.8037 Intermediate Similarity NPD7290 Approved
0.8037 Intermediate Similarity NPD7102 Approved
0.8037 Intermediate Similarity NPD6883 Approved
0.8 Intermediate Similarity NPD6402 Approved
0.8 Intermediate Similarity NPD5739 Approved
0.8 Intermediate Similarity NPD6675 Approved
0.8 Intermediate Similarity NPD7128 Approved
0.798 Intermediate Similarity NPD6399 Phase 3
0.7963 Intermediate Similarity NPD8130 Phase 1
0.7963 Intermediate Similarity NPD6617 Approved
0.7963 Intermediate Similarity NPD6869 Approved
0.7963 Intermediate Similarity NPD6649 Approved
0.7963 Intermediate Similarity NPD6847 Approved
0.7963 Intermediate Similarity NPD6650 Approved
0.7944 Intermediate Similarity NPD6012 Approved
0.7944 Intermediate Similarity NPD6014 Approved
0.7944 Intermediate Similarity NPD6013 Approved
0.7928 Intermediate Similarity NPD7115 Discovery
0.7917 Intermediate Similarity NPD6409 Approved
0.7917 Intermediate Similarity NPD3618 Phase 1
0.7917 Intermediate Similarity NPD5330 Approved
0.7917 Intermediate Similarity NPD7146 Approved
0.7917 Intermediate Similarity NPD6684 Approved
0.7917 Intermediate Similarity NPD7334 Approved
0.7917 Intermediate Similarity NPD7521 Approved
0.789 Intermediate Similarity NPD6882 Approved
0.789 Intermediate Similarity NPD8297 Approved
0.7879 Intermediate Similarity NPD7515 Phase 2
0.7857 Intermediate Similarity NPD5328 Approved
0.785 Intermediate Similarity NPD6011 Approved
0.785 Intermediate Similarity NPD7320 Approved
0.7843 Intermediate Similarity NPD7902 Approved
0.7843 Intermediate Similarity NPD6083 Phase 2
0.7843 Intermediate Similarity NPD6084 Phase 2
0.7778 Intermediate Similarity NPD6373 Approved
0.7778 Intermediate Similarity NPD6372 Approved
0.7767 Intermediate Similarity NPD7638 Approved
0.7757 Intermediate Similarity NPD5701 Approved
0.7755 Intermediate Similarity NPD6903 Approved
0.7755 Intermediate Similarity NPD6672 Approved
0.7755 Intermediate Similarity NPD5737 Approved
0.7755 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7745 Intermediate Similarity NPD4697 Phase 3
0.7745 Intermediate Similarity NPD5221 Approved
0.7745 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7745 Intermediate Similarity NPD5222 Approved
0.7732 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.77 Intermediate Similarity NPD6411 Approved
0.7692 Intermediate Similarity NPD7639 Approved
0.7692 Intermediate Similarity NPD5285 Approved
0.7692 Intermediate Similarity NPD5286 Approved
0.7692 Intermediate Similarity NPD7640 Approved
0.7692 Intermediate Similarity NPD4696 Approved
0.767 Intermediate Similarity NPD5173 Approved
0.7647 Intermediate Similarity NPD5695 Phase 3
0.7596 Intermediate Similarity NPD5696 Approved
0.7596 Intermediate Similarity NPD4225 Approved
0.7565 Intermediate Similarity NPD6319 Approved
0.7549 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7549 Intermediate Similarity NPD7900 Approved
0.7547 Intermediate Similarity NPD4633 Approved
0.7547 Intermediate Similarity NPD5226 Approved
0.7547 Intermediate Similarity NPD5224 Approved
0.7547 Intermediate Similarity NPD5211 Phase 2
0.7547 Intermediate Similarity NPD5225 Approved
0.7526 Intermediate Similarity NPD3666 Approved
0.7526 Intermediate Similarity NPD3665 Phase 1
0.7526 Intermediate Similarity NPD3133 Approved
0.7526 Intermediate Similarity NPD4786 Approved
0.7525 Intermediate Similarity NPD5284 Approved
0.7525 Intermediate Similarity NPD8034 Phase 2
0.7525 Intermediate Similarity NPD7637 Suspended
0.7525 Intermediate Similarity NPD5281 Approved
0.7525 Intermediate Similarity NPD8035 Phase 2
0.7522 Intermediate Similarity NPD6868 Approved
0.75 Intermediate Similarity NPD6101 Approved
0.75 Intermediate Similarity NPD3667 Approved
0.75 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4755 Approved
0.7478 Intermediate Similarity NPD7101 Approved
0.7478 Intermediate Similarity NPD7100 Approved
0.7477 Intermediate Similarity NPD5174 Approved
0.7477 Intermediate Similarity NPD5175 Approved
0.7477 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7476 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD3573 Approved
0.7458 Intermediate Similarity NPD7492 Approved
0.7453 Intermediate Similarity NPD5223 Approved
0.7451 Intermediate Similarity NPD4202 Approved
0.7449 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD6054 Approved
0.7407 Intermediate Similarity NPD5141 Approved
0.7395 Intermediate Similarity NPD6616 Approved
0.7391 Intermediate Similarity NPD6335 Approved
0.7387 Intermediate Similarity NPD4634 Approved
0.7374 Intermediate Similarity NPD5279 Phase 3
0.7368 Intermediate Similarity NPD6274 Approved
0.7358 Intermediate Similarity NPD4700 Approved
0.7353 Intermediate Similarity NPD5694 Approved
0.7353 Intermediate Similarity NPD6050 Approved
0.7345 Intermediate Similarity NPD4632 Approved
0.7333 Intermediate Similarity NPD7078 Approved
0.7327 Intermediate Similarity NPD4753 Phase 2
0.7327 Intermediate Similarity NPD6904 Approved
0.7327 Intermediate Similarity NPD6673 Approved
0.7327 Intermediate Similarity NPD6080 Approved
0.732 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD5210 Approved
0.7308 Intermediate Similarity NPD4629 Approved
0.7304 Intermediate Similarity NPD6317 Approved
0.7288 Intermediate Similarity NPD6370 Approved
0.7282 Intermediate Similarity NPD5778 Approved
0.7282 Intermediate Similarity NPD5779 Approved
0.7273 Intermediate Similarity NPD1694 Approved
0.7273 Intermediate Similarity NPD7736 Approved
0.7255 Intermediate Similarity NPD5207 Approved
0.7255 Intermediate Similarity NPD5692 Phase 3
0.7255 Intermediate Similarity NPD5785 Approved
0.7241 Intermediate Similarity NPD6314 Approved
0.7241 Intermediate Similarity NPD6313 Approved
0.7207 Intermediate Similarity NPD4730 Approved
0.7207 Intermediate Similarity NPD4729 Approved
0.7203 Intermediate Similarity NPD6015 Approved
0.7203 Intermediate Similarity NPD6016 Approved
0.7182 Intermediate Similarity NPD6008 Approved
0.7172 Intermediate Similarity NPD3668 Phase 3
0.7157 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD6009 Approved
0.7143 Intermediate Similarity NPD5988 Approved
0.7143 Intermediate Similarity NPD4223 Phase 3
0.7143 Intermediate Similarity NPD4221 Approved
0.7119 Intermediate Similarity NPD6059 Approved
0.7117 Intermediate Similarity NPD6412 Phase 2
0.71 Intermediate Similarity NPD5363 Approved
0.71 Intermediate Similarity NPD5329 Approved
0.7083 Intermediate Similarity NPD7604 Phase 2
0.708 Intermediate Similarity NPD5248 Approved
0.708 Intermediate Similarity NPD5250 Approved
0.708 Intermediate Similarity NPD5251 Approved
0.708 Intermediate Similarity NPD5247 Approved
0.708 Intermediate Similarity NPD5249 Phase 3
0.7073 Intermediate Similarity NPD7319 Approved
0.7064 Intermediate Similarity NPD7632 Discontinued
0.7059 Intermediate Similarity NPD6908 Approved
0.7059 Intermediate Similarity NPD6909 Approved
0.7059 Intermediate Similarity NPD5208 Approved
0.7059 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD5983 Phase 2
0.7054 Intermediate Similarity NPD5128 Approved
0.7054 Intermediate Similarity NPD5168 Approved
0.7049 Intermediate Similarity NPD8293 Discontinued
0.7048 Intermediate Similarity NPD6001 Approved
0.7041 Intermediate Similarity NPD5369 Approved
0.703 Intermediate Similarity NPD6098 Approved
0.703 Intermediate Similarity NPD5690 Phase 2
0.703 Intermediate Similarity NPD5280 Approved
0.703 Intermediate Similarity NPD4694 Approved
0.7027 Intermediate Similarity NPD4768 Approved
0.7027 Intermediate Similarity NPD4767 Approved
0.7021 Intermediate Similarity NPD4058 Approved
0.7019 Intermediate Similarity NPD5693 Phase 1
0.7018 Intermediate Similarity NPD5217 Approved
0.7018 Intermediate Similarity NPD5216 Approved
0.7018 Intermediate Similarity NPD5215 Approved
0.7 Intermediate Similarity NPD4754 Approved
0.7 Intermediate Similarity NPD4197 Approved
0.6981 Remote Similarity NPD1698 Clinical (unspecified phase)
0.697 Remote Similarity NPD6435 Approved
0.6967 Remote Similarity NPD7507 Approved
0.6967 Remote Similarity NPD6336 Discontinued
0.6939 Remote Similarity NPD7525 Registered
0.6939 Remote Similarity NPD4695 Discontinued
0.693 Remote Similarity NPD5169 Approved
0.693 Remote Similarity NPD5134 Clinical (unspecified phase)
0.693 Remote Similarity NPD5135 Approved
0.6907 Remote Similarity NPD3617 Approved
0.6907 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6903 Remote Similarity NPD6686 Approved
0.69 Remote Similarity NPD4788 Approved
0.6875 Remote Similarity NPD6117 Approved
0.687 Remote Similarity NPD5127 Approved
0.6863 Remote Similarity NPD4690 Approved
0.6863 Remote Similarity NPD4693 Phase 3
0.6863 Remote Similarity NPD4689 Approved
0.6863 Remote Similarity NPD4138 Approved
0.6863 Remote Similarity NPD5205 Approved
0.6863 Remote Similarity NPD4688 Approved
0.6837 Remote Similarity NPD4195 Approved
0.6822 Remote Similarity NPD5654 Approved
0.6804 Remote Similarity NPD6116 Phase 1
0.6803 Remote Similarity NPD8328 Phase 3
0.68 Remote Similarity NPD4269 Approved
0.68 Remote Similarity NPD5209 Approved
0.68 Remote Similarity NPD4270 Approved
0.6768 Remote Similarity NPD8259 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44434369
ChEMBL   CHEMBL391289
ZINC  

Physicochemical Properties

Molecular Weight:  416.22
ALogP:  0.9341
MLogP:  3.44
XLogP:  3.13
# Rotatable Bonds:  11
Polar Surface Area:  97.74
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  30

Download Data

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Biological Activities  
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