Natural Product: NPC477084

Natural Product ID:  NPC477084
Common Name:   [(1R,4E,6S,7R,10E,14R)-6-acetyloxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
IUPAC Name:   [(1R,4E,6S,7R,10E,14R)-6-acetyloxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
Synonyms:   (-)-Diacetoxy Asperdiol
Molecular Formula:   C24H36O5
Standard InCHIKey:  RIXLTYIHFJVDGY-DXWMHCCVSA-N
Standard InCHI:  InChI=1S/C24H36O5/c1-16(2)21-11-9-17(3)8-7-13-24(6)23(29-24)12-10-20(15-27-18(4)25)14-22(21)28-19(5)26/h8,14,21-23H,1,7,9-13,15H2,2-6H3/b17-8+,20-14+/t21-,22+,23-,24-/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1/C=C(/COC(=O)C)CC[C@H]2O[C@]2(C)CC/C=C(/CC[C@@H]1C(=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
NPO11748 Eunicea knighti Species Plexauridae Eukaryota Santa Marta Bay, Colombian Caribbean 2007-MAY PMID[19778088]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1271 Organism Bacillus sp. Bacillus sp. IZ = 8 mm 19778088
NPT3981 Organism Oceanobacillus iheyensis Oceanobacillus iheyensis IZ = 6 mm 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense IZ = 6 mm 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense IZ >= 10 mm 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense MIC = 30 ug 19778088
NPT1271 Organism Bacillus sp. Bacillus sp. MIC = 30 ug 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense MIC > 30 ug 19778088

  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 NPC477084 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
0.9697 High Similarity NPC269841
0.9296 High Similarity NPC84360
0.8919 High Similarity NPC474739
0.8732 High Similarity NPC477085
0.863 High Similarity NPC301525
0.8592 High Similarity NPC477087
0.8592 High Similarity NPC477086
0.8571 High Similarity NPC101622
0.8451 Intermediate Similarity NPC4299
0.8333 Intermediate Similarity NPC475842
0.8333 Intermediate Similarity NPC170377
0.8289 Intermediate Similarity NPC477088
0.8289 Intermediate Similarity NPC471537
0.8286 Intermediate Similarity NPC472266
0.8243 Intermediate Similarity NPC93213
0.8235 Intermediate Similarity NPC217940
0.8228 Intermediate Similarity NPC186155
0.8228 Intermediate Similarity NPC78673
0.8228 Intermediate Similarity NPC160517
0.8194 Intermediate Similarity NPC469660
0.8169 Intermediate Similarity NPC305698
0.8169 Intermediate Similarity NPC276290
0.8158 Intermediate Similarity NPC474005
0.8133 Intermediate Similarity NPC469880
0.8125 Intermediate Similarity NPC474547
0.8108 Intermediate Similarity NPC477204
0.8101 Intermediate Similarity NPC231601
0.8077 Intermediate Similarity NPC474894
0.8077 Intermediate Similarity NPC79277
0.8077 Intermediate Similarity NPC475481
0.8056 Intermediate Similarity NPC329656
0.8052 Intermediate Similarity NPC139712
0.8052 Intermediate Similarity NPC86971
0.8049 Intermediate Similarity NPC233997
0.8028 Intermediate Similarity NPC259299
0.8025 Intermediate Similarity NPC50637
0.8025 Intermediate Similarity NPC474045
0.8025 Intermediate Similarity NPC471480
0.8025 Intermediate Similarity NPC261253
0.8025 Intermediate Similarity NPC61527
0.8025 Intermediate Similarity NPC137253
0.7949 Intermediate Similarity NPC474510
0.7949 Intermediate Similarity NPC469802
0.7945 Intermediate Similarity NPC475310
0.7941 Intermediate Similarity NPC127824
0.7927 Intermediate Similarity NPC231889
0.7927 Intermediate Similarity NPC475703
0.7927 Intermediate Similarity NPC474765
0.7922 Intermediate Similarity NPC474341
0.7901 Intermediate Similarity NPC471494
0.7879 Intermediate Similarity NPC96663
0.7875 Intermediate Similarity NPC272814
0.7875 Intermediate Similarity NPC170286
0.7857 Intermediate Similarity NPC475748
0.7848 Intermediate Similarity NPC141810
0.7848 Intermediate Similarity NPC184208
0.7848 Intermediate Similarity NPC8538
0.7838 Intermediate Similarity NPC472254
0.7821 Intermediate Similarity NPC325869
0.7805 Intermediate Similarity NPC122502
0.7805 Intermediate Similarity NPC204048
0.7794 Intermediate Similarity NPC143810
0.7794 Intermediate Similarity NPC83838
0.7792 Intermediate Similarity NPC477203
0.7792 Intermediate Similarity NPC186109
0.7778 Intermediate Similarity NPC474776
0.775 Intermediate Similarity NPC123908
0.775 Intermediate Similarity NPC10080
0.775 Intermediate Similarity NPC475936
0.7738 Intermediate Similarity NPC166919
0.7727 Intermediate Similarity NPC223604
0.7722 Intermediate Similarity NPC475946
0.7711 Intermediate Similarity NPC475087
0.7703 Intermediate Similarity NPC37929
0.7703 Intermediate Similarity NPC64234
0.7692 Intermediate Similarity NPC23187
0.7683 Intermediate Similarity NPC197903
0.7683 Intermediate Similarity NPC99395
0.7662 Intermediate Similarity NPC477202
0.7662 Intermediate Similarity NPC271070
0.7654 Intermediate Similarity NPC53867
0.7654 Intermediate Similarity NPC318468
0.7654 Intermediate Similarity NPC475989
0.7647 Intermediate Similarity NPC3952
0.7647 Intermediate Similarity NPC23418
0.7632 Intermediate Similarity NPC474551
0.7632 Intermediate Similarity NPC474758
0.7632 Intermediate Similarity NPC140287
0.7625 Intermediate Similarity NPC112868
0.7625 Intermediate Similarity NPC315731
0.7606 Intermediate Similarity NPC34883
0.7595 Intermediate Similarity NPC617
0.759 Intermediate Similarity NPC469676
0.759 Intermediate Similarity NPC311163
0.7568 Intermediate Similarity NPC74722
0.7568 Intermediate Similarity NPC304690
0.7568 Intermediate Similarity NPC232812
0.7564 Intermediate Similarity NPC476439
0.7558 Intermediate Similarity NPC20713
0.7531 Intermediate Similarity NPC35556
0.7529 Intermediate Similarity NPC151770
0.7529 Intermediate Similarity NPC475971
0.75 Intermediate Similarity NPC233332
0.75 Intermediate Similarity NPC472018
0.75 Intermediate Similarity NPC199382
0.75 Intermediate Similarity NPC222244
0.75 Intermediate Similarity NPC16349
0.75 Intermediate Similarity NPC238425
0.75 Intermediate Similarity NPC472470
0.75 Intermediate Similarity NPC316138
0.75 Intermediate Similarity NPC313658
0.75 Intermediate Similarity NPC474543
0.7471 Intermediate Similarity NPC475838
0.7471 Intermediate Similarity NPC228451
0.7471 Intermediate Similarity NPC125674
0.747 Intermediate Similarity NPC50362
0.747 Intermediate Similarity NPC319795
0.747 Intermediate Similarity NPC38468
0.747 Intermediate Similarity NPC137033
0.747 Intermediate Similarity NPC215364
0.7468 Intermediate Similarity NPC264610
0.7468 Intermediate Similarity NPC477089
0.7467 Intermediate Similarity NPC473361
0.7467 Intermediate Similarity NPC329904
0.7442 Intermediate Similarity NPC474761
0.7442 Intermediate Similarity NPC476004
0.7442 Intermediate Similarity NPC469718
0.7442 Intermediate Similarity NPC329857
0.7442 Intermediate Similarity NPC51004
0.7442 Intermediate Similarity NPC62815
0.7439 Intermediate Similarity NPC250315
0.7439 Intermediate Similarity NPC49208
0.7439 Intermediate Similarity NPC23748
0.7439 Intermediate Similarity NPC11620
0.7436 Intermediate Similarity NPC236228
0.7436 Intermediate Similarity NPC256720
0.7436 Intermediate Similarity NPC188860
0.7429 Intermediate Similarity NPC226872
0.7429 Intermediate Similarity NPC158368
0.7429 Intermediate Similarity NPC154908
0.7429 Intermediate Similarity NPC252851
0.7429 Intermediate Similarity NPC19241
0.7416 Intermediate Similarity NPC476315
0.7412 Intermediate Similarity NPC227379
0.7412 Intermediate Similarity NPC474471
0.7412 Intermediate Similarity NPC281516
0.7407 Intermediate Similarity NPC25554
0.7407 Intermediate Similarity NPC471325
0.7403 Intermediate Similarity NPC471525
0.7403 Intermediate Similarity NPC476355
0.7386 Intermediate Similarity NPC161998
0.7386 Intermediate Similarity NPC473316
0.7386 Intermediate Similarity NPC140543
0.7386 Intermediate Similarity NPC471147
0.7386 Intermediate Similarity NPC81386
0.7386 Intermediate Similarity NPC473330
0.7386 Intermediate Similarity NPC474247
0.7386 Intermediate Similarity NPC140277
0.7386 Intermediate Similarity NPC474035
0.7381 Intermediate Similarity NPC186332
0.7381 Intermediate Similarity NPC284902
0.7381 Intermediate Similarity NPC102996
0.7381 Intermediate Similarity NPC164393
0.7381 Intermediate Similarity NPC47220
0.7368 Intermediate Similarity NPC163003
0.7356 Intermediate Similarity NPC158061
0.7356 Intermediate Similarity NPC30515
0.7342 Intermediate Similarity NPC471225
0.7342 Intermediate Similarity NPC471454
0.7342 Intermediate Similarity NPC97516
0.7342 Intermediate Similarity NPC470240
0.7342 Intermediate Similarity NPC233071
0.7342 Intermediate Similarity NPC476794
0.7342 Intermediate Similarity NPC40049
0.7333 Intermediate Similarity NPC151481
0.7333 Intermediate Similarity NPC265574
0.7326 Intermediate Similarity NPC133450
0.7326 Intermediate Similarity NPC307411
0.7326 Intermediate Similarity NPC246028
0.7317 Intermediate Similarity NPC471218
0.7308 Intermediate Similarity NPC475861
0.7303 Intermediate Similarity NPC475659
0.7303 Intermediate Similarity NPC14961
0.7303 Intermediate Similarity NPC474947
0.7303 Intermediate Similarity NPC270013
0.7303 Intermediate Similarity NPC107476
0.7297 Intermediate Similarity NPC194871
0.7294 Intermediate Similarity NPC471056
0.7294 Intermediate Similarity NPC160138
0.7294 Intermediate Similarity NPC471055
0.7294 Intermediate Similarity NPC248602
0.7294 Intermediate Similarity NPC102640
0.7286 Intermediate Similarity NPC474267
0.7273 Intermediate Similarity NPC329914
0.7273 Intermediate Similarity NPC185186
0.7273 Intermediate Similarity NPC135703
0.7273 Intermediate Similarity NPC212486
0.7273 Intermediate Similarity NPC476300
0.7273 Intermediate Similarity NPC327383
0.7262 Intermediate Similarity NPC235792

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477084 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
0.8529 High Similarity NPD2685 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD46 Approved
0.7647 Intermediate Similarity NPD6698 Approved
0.7647 Intermediate Similarity NPD7838 Discovery
0.747 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD6648 Approved
0.7126 Intermediate Similarity NPD1695 Approved
0.7097 Intermediate Similarity NPD5344 Discontinued
0.6892 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6882 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6875 Remote Similarity NPD8039 Approved
0.686 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6824 Remote Similarity NPD7154 Phase 3
0.6778 Remote Similarity NPD7983 Approved
0.6742 Remote Similarity NPD6051 Approved
0.6706 Remote Similarity NPD5209 Approved
0.6705 Remote Similarity NPD4250 Approved
0.6705 Remote Similarity NPD4251 Approved
0.6667 Remote Similarity NPD4821 Approved
0.6667 Remote Similarity NPD4819 Approved
0.6667 Remote Similarity NPD4820 Approved
0.6667 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4822 Approved
0.6628 Remote Similarity NPD5362 Discontinued
0.6618 Remote Similarity NPD6927 Phase 3
0.6591 Remote Similarity NPD4249 Approved
0.6552 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6526 Remote Similarity NPD7638 Approved
0.6522 Remote Similarity NPD5778 Approved
0.6522 Remote Similarity NPD5779 Approved
0.6512 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6458 Remote Similarity NPD7639 Approved
0.6458 Remote Similarity NPD7640 Approved
0.6437 Remote Similarity NPD5332 Approved
0.6437 Remote Similarity NPD5331 Approved
0.6429 Remote Similarity NPD4268 Approved
0.6429 Remote Similarity NPD4271 Approved
0.6413 Remote Similarity NPD7637 Suspended
0.64 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6395 Remote Similarity NPD5369 Approved
0.6395 Remote Similarity NPD4790 Discontinued
0.6373 Remote Similarity NPD6371 Approved
0.6322 Remote Similarity NPD4270 Approved
0.6322 Remote Similarity NPD4269 Approved
0.6316 Remote Similarity NPD7839 Suspended
0.6304 Remote Similarity NPD5785 Approved
0.625 Remote Similarity NPD6695 Phase 3
0.6235 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6222 Remote Similarity NPD5786 Approved
0.618 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6435 Approved
0.6129 Remote Similarity NPD3168 Discontinued
0.6111 Remote Similarity NPD5363 Approved
0.6111 Remote Similarity NPD1694 Approved
0.6095 Remote Similarity NPD6053 Discontinued
0.6092 Remote Similarity NPD4252 Approved
0.6044 Remote Similarity NPD6422 Discontinued
0.6022 Remote Similarity NPD6101 Approved
0.6022 Remote Similarity NPD5764 Clinical (unspecified phase)
0.602 Remote Similarity NPD4225 Approved
0.6019 Remote Similarity NPD6686 Approved
0.6 Remote Similarity NPD4247 Clinical (unspecified phase)
0.598 Remote Similarity NPD6008 Approved
0.5979 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5978 Remote Similarity NPD7750 Discontinued
0.5978 Remote Similarity NPD7524 Approved
0.5974 Remote Similarity NPD368 Approved
0.5922 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5368 Approved
0.5909 Remote Similarity NPD6930 Phase 2
0.5909 Remote Similarity NPD7514 Phase 3
0.5909 Remote Similarity NPD6931 Approved
0.5909 Remote Similarity NPD7332 Phase 2
0.5895 Remote Similarity NPD6411 Approved
0.5876 Remote Similarity NPD1698 Clinical (unspecified phase)
0.587 Remote Similarity NPD7334 Approved
0.587 Remote Similarity NPD5330 Approved
0.587 Remote Similarity NPD6684 Approved
0.587 Remote Similarity NPD7146 Approved
0.587 Remote Similarity NPD6409 Approved
0.587 Remote Similarity NPD7521 Approved
0.5851 Remote Similarity NPD5370 Suspended
0.5844 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5843 Remote Similarity NPD6902 Approved
0.5842 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5842 Remote Similarity NPD7632 Discontinued
0.5833 Remote Similarity NPD6399 Phase 3
0.581 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5795 Remote Similarity NPD6929 Approved
0.5773 Remote Similarity NPD5282 Discontinued
0.5765 Remote Similarity NPD6926 Approved
0.5765 Remote Similarity NPD6924 Approved
0.5755 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5747 Remote Similarity NPD6932 Approved
0.5747 Remote Similarity NPD6925 Approved
0.5747 Remote Similarity NPD5776 Phase 2
0.5745 Remote Similarity NPD6903 Approved
0.5745 Remote Similarity NPD5737 Approved
0.5745 Remote Similarity NPD6672 Approved
0.5745 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5739 Remote Similarity NPD8273 Phase 1
0.5729 Remote Similarity NPD5693 Phase 1
0.5729 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5729 Remote Similarity NPD7087 Discontinued
0.5727 Remote Similarity NPD7115 Discovery
0.5714 Remote Similarity NPD6110 Phase 1
0.5714 Remote Similarity NPD5343 Approved
0.5698 Remote Similarity NPD8264 Approved
0.5694 Remote Similarity NPD29 Approved
0.5694 Remote Similarity NPD28 Approved
0.5682 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5682 Remote Similarity NPD7145 Approved
0.5679 Remote Similarity NPD7331 Phase 2
0.5676 Remote Similarity NPD7328 Approved
0.5676 Remote Similarity NPD7327 Approved
0.5673 Remote Similarity NPD4211 Phase 1
0.5667 Remote Similarity NPD6898 Phase 1
0.5664 Remote Similarity NPD8517 Approved
0.5664 Remote Similarity NPD8033 Approved
0.5664 Remote Similarity NPD8513 Phase 3
0.5664 Remote Similarity NPD8516 Approved
0.5664 Remote Similarity NPD8515 Approved
0.5647 Remote Similarity NPD4732 Discontinued
0.5641 Remote Similarity NPD1145 Discontinued
0.5632 Remote Similarity NPD6933 Approved
0.5625 Remote Similarity NPD3197 Phase 1
0.5625 Remote Similarity NPD7516 Approved
0.5618 Remote Similarity NPD6683 Phase 2
0.5612 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5612 Remote Similarity NPD7748 Approved
0.5612 Remote Similarity NPD7900 Approved
0.56 Remote Similarity NPD342 Phase 1

Structure

External Identifiers

PubChem CID   44481240
ChEMBL   CHEMBL1077956
ZINC  

Physicochemical Properties

Molecular Weight:  404.26
ALogP:  2.3867
MLogP:  3.55
XLogP:  4.138
# Rotatable Bonds:  11
Polar Surface Area:  65.13
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  29

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Biological Activities  
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