Natural Product: NPC1848

Natural Product ID:  NPC1848
Common Name:   4-Acetoxy-9-Deoxoidiadione
IUPAC Name:   [(1S,3E,7E,11E)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate
Synonyms:  
Molecular Formula:   C27H40O4
Standard InCHIKey:  IRBWUUAXBAPQRQ-RWWDORIESA-N
Standard InCHI:  InChI=1S/C27H40O4/c1-20(2)17-26(29)18-23(5)12-8-10-21(3)9-7-11-22(4)13-14-27(31-24(6)28)25-15-16-30-19-25/h9,12-13,15-16,19-20,27H,7-8,10-11,14,17-18H2,1-6H3/b21-9+,22-13+,23-12+/t27-/m0/s1
Canonical SMILES:  CC(CC(=O)C/C(=C/CC/C(=C/CC/C(=C/C[C@@H](c1cocc1)OC(=O)C)/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
NPO32965 smenospongia sp. Species Thorectidae Eukaryota PMID[15497955]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 = 31.6 ug/ml 19721074

  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 NPC1848 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
0.9237 High Similarity NPC263870
0.9138 High Similarity NPC131801
0.8983 High Similarity NPC473969
0.885 High Similarity NPC471521
0.885 High Similarity NPC473356
0.871 High Similarity NPC319140
0.871 High Similarity NPC95567
0.8689 High Similarity NPC475818
0.8655 High Similarity NPC208906
0.8655 High Similarity NPC144745
0.8651 High Similarity NPC21460
0.8621 High Similarity NPC105249
0.8607 High Similarity NPC289911
0.8607 High Similarity NPC283284
0.8605 High Similarity NPC92941
0.8595 High Similarity NPC474817
0.8594 High Similarity NPC474425
0.8594 High Similarity NPC474407
0.8594 High Similarity NPC474426
0.8583 High Similarity NPC136340
0.8571 High Similarity NPC45536
0.855 High Similarity NPC476943
0.855 High Similarity NPC220094
0.8547 High Similarity NPC26157
0.8547 High Similarity NPC1811
0.8525 High Similarity NPC474136
0.8512 High Similarity NPC244862
0.8512 High Similarity NPC67345
0.848 Intermediate Similarity NPC329694
0.848 Intermediate Similarity NPC474260
0.848 Intermediate Similarity NPC329922
0.848 Intermediate Similarity NPC81912
0.848 Intermediate Similarity NPC216810
0.8473 Intermediate Similarity NPC310830
0.8473 Intermediate Similarity NPC470742
0.8413 Intermediate Similarity NPC474830
0.8413 Intermediate Similarity NPC476016
0.8413 Intermediate Similarity NPC137570
0.84 Intermediate Similarity NPC474829
0.84 Intermediate Similarity NPC71274
0.84 Intermediate Similarity NPC75557
0.8387 Intermediate Similarity NPC476351
0.8372 Intermediate Similarity NPC471817
0.8361 Intermediate Similarity NPC4898
0.8333 Intermediate Similarity NPC28054
0.8321 Intermediate Similarity NPC159786
0.8309 Intermediate Similarity NPC142113
0.8308 Intermediate Similarity NPC470740
0.8279 Intermediate Similarity NPC187547
0.8279 Intermediate Similarity NPC21831
0.8276 Intermediate Similarity NPC140688
0.8268 Intermediate Similarity NPC471554
0.8268 Intermediate Similarity NPC471501
0.8268 Intermediate Similarity NPC471573
0.8268 Intermediate Similarity NPC473355
0.8258 Intermediate Similarity NPC146872
0.8254 Intermediate Similarity NPC471559
0.825 Intermediate Similarity NPC292036
0.8235 Intermediate Similarity NPC267632
0.8226 Intermediate Similarity NPC79557
0.8203 Intermediate Similarity NPC474438
0.8203 Intermediate Similarity NPC474279
0.8197 Intermediate Similarity NPC312525
0.8197 Intermediate Similarity NPC217180
0.8195 Intermediate Similarity NPC473268
0.8195 Intermediate Similarity NPC186626
0.8175 Intermediate Similarity NPC65735
0.8175 Intermediate Similarity NPC188377
0.816 Intermediate Similarity NPC471549
0.816 Intermediate Similarity NPC174915
0.816 Intermediate Similarity NPC473379
0.816 Intermediate Similarity NPC270807
0.8154 Intermediate Similarity NPC17681
0.8136 Intermediate Similarity NPC177331
0.8134 Intermediate Similarity NPC236532
0.813 Intermediate Similarity NPC243704
0.811 Intermediate Similarity NPC179354
0.8106 Intermediate Similarity NPC288209
0.8106 Intermediate Similarity NPC106247
0.8102 Intermediate Similarity NPC223415
0.8102 Intermediate Similarity NPC470741
0.8095 Intermediate Similarity NPC16922
0.8092 Intermediate Similarity NPC45358
0.8092 Intermediate Similarity NPC97740
0.8088 Intermediate Similarity NPC20500
0.8074 Intermediate Similarity NPC474615
0.806 Intermediate Similarity NPC42400
0.8058 Intermediate Similarity NPC262198
0.8049 Intermediate Similarity NPC227660
0.8043 Intermediate Similarity NPC476944
0.8033 Intermediate Similarity NPC205523
0.8031 Intermediate Similarity NPC243269
0.8016 Intermediate Similarity NPC317217
0.8015 Intermediate Similarity NPC298190
0.8015 Intermediate Similarity NPC282973
0.8014 Intermediate Similarity NPC329180
0.8 Intermediate Similarity NPC470941
0.7958 Intermediate Similarity NPC469335
0.7958 Intermediate Similarity NPC46551
0.7958 Intermediate Similarity NPC196864
0.7958 Intermediate Similarity NPC159927
0.7958 Intermediate Similarity NPC477404
0.7943 Intermediate Similarity NPC113428
0.7943 Intermediate Similarity NPC61284
0.7929 Intermediate Similarity NPC346
0.7926 Intermediate Similarity NPC286130
0.791 Intermediate Similarity NPC14650
0.7907 Intermediate Similarity NPC74612
0.7907 Intermediate Similarity NPC138139
0.7907 Intermediate Similarity NPC46536
0.7891 Intermediate Similarity NPC477038
0.7891 Intermediate Similarity NPC118853
0.7891 Intermediate Similarity NPC477965
0.7886 Intermediate Similarity NPC150895
0.7879 Intermediate Similarity NPC89133
0.7874 Intermediate Similarity NPC477967
0.7872 Intermediate Similarity NPC476938
0.7872 Intermediate Similarity NPC308799
0.7872 Intermediate Similarity NPC221809
0.7872 Intermediate Similarity NPC476937
0.7872 Intermediate Similarity NPC250228
0.7868 Intermediate Similarity NPC472376
0.7857 Intermediate Similarity NPC195920
0.7846 Intermediate Similarity NPC83178
0.7842 Intermediate Similarity NPC476946
0.7842 Intermediate Similarity NPC254198
0.7832 Intermediate Similarity NPC476122
0.7832 Intermediate Similarity NPC156189
0.7826 Intermediate Similarity NPC205765
0.7823 Intermediate Similarity NPC476031
0.7823 Intermediate Similarity NPC476014
0.7817 Intermediate Similarity NPC476941
0.7817 Intermediate Similarity NPC476942
0.781 Intermediate Similarity NPC474722
0.781 Intermediate Similarity NPC90953
0.7801 Intermediate Similarity NPC475864
0.7801 Intermediate Similarity NPC104924
0.7794 Intermediate Similarity NPC215109
0.7794 Intermediate Similarity NPC170604
0.7793 Intermediate Similarity NPC30222
0.7793 Intermediate Similarity NPC178932
0.7786 Intermediate Similarity NPC86935
0.7786 Intermediate Similarity NPC137295
0.7786 Intermediate Similarity NPC112706
0.7786 Intermediate Similarity NPC207294
0.7778 Intermediate Similarity NPC18135
0.7762 Intermediate Similarity NPC472654
0.7762 Intermediate Similarity NPC195325
0.7754 Intermediate Similarity NPC56197
0.7746 Intermediate Similarity NPC10088
0.774 Intermediate Similarity NPC35000
0.774 Intermediate Similarity NPC469850
0.774 Intermediate Similarity NPC469336
0.774 Intermediate Similarity NPC281258
0.774 Intermediate Similarity NPC264943
0.773 Intermediate Similarity NPC37488
0.7727 Intermediate Similarity NPC198904
0.7724 Intermediate Similarity NPC469503
0.7724 Intermediate Similarity NPC476201
0.7724 Intermediate Similarity NPC75906
0.7714 Intermediate Similarity NPC110305
0.7714 Intermediate Similarity NPC80635
0.7692 Intermediate Similarity NPC474255
0.7692 Intermediate Similarity NPC471618
0.7692 Intermediate Similarity NPC7388
0.7692 Intermediate Similarity NPC474220
0.7687 Intermediate Similarity NPC209364
0.7687 Intermediate Similarity NPC469485
0.7687 Intermediate Similarity NPC107646
0.7687 Intermediate Similarity NPC204663
0.7687 Intermediate Similarity NPC471545
0.7687 Intermediate Similarity NPC470976
0.7687 Intermediate Similarity NPC470977
0.7687 Intermediate Similarity NPC196979
0.7687 Intermediate Similarity NPC473344
0.7687 Intermediate Similarity NPC473982
0.7687 Intermediate Similarity NPC471544
0.7687 Intermediate Similarity NPC15083
0.7681 Intermediate Similarity NPC107571
0.768 Intermediate Similarity NPC76844
0.7676 Intermediate Similarity NPC471292
0.7676 Intermediate Similarity NPC276676
0.7676 Intermediate Similarity NPC62799
0.7671 Intermediate Similarity NPC282445
0.766 Intermediate Similarity NPC199044
0.766 Intermediate Similarity NPC84479
0.766 Intermediate Similarity NPC238843
0.7652 Intermediate Similarity NPC477040
0.7652 Intermediate Similarity NPC327527
0.7652 Intermediate Similarity NPC476917
0.7652 Intermediate Similarity NPC477039
0.7652 Intermediate Similarity NPC477123
0.7652 Intermediate Similarity NPC477966
0.7643 Intermediate Similarity NPC473152
0.7643 Intermediate Similarity NPC121158
0.7642 Intermediate Similarity NPC22678
0.7639 Intermediate Similarity NPC470790
0.7639 Intermediate Similarity NPC475904
0.7639 Intermediate Similarity NPC474270
0.7639 Intermediate Similarity NPC470791

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC1848 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
0.7594 Intermediate Similarity NPD6832 Phase 2
0.7444 Intermediate Similarity NPD1019 Discontinued
0.7429 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD920 Approved
0.7273 Intermediate Similarity NPD9717 Approved
0.7267 Intermediate Similarity NPD5761 Phase 2
0.7267 Intermediate Similarity NPD5760 Phase 2
0.7194 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD2799 Discontinued
0.7016 Intermediate Similarity NPD3134 Approved
0.6985 Remote Similarity NPD1203 Approved
0.6978 Remote Similarity NPD2313 Discontinued
0.695 Remote Similarity NPD1933 Approved
0.695 Remote Similarity NPD447 Suspended
0.6934 Remote Similarity NPD5647 Approved
0.6929 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6899 Remote Similarity NPD1241 Discontinued
0.6875 Remote Similarity NPD2796 Approved
0.6875 Remote Similarity NPD1551 Phase 2
0.6861 Remote Similarity NPD3266 Approved
0.6861 Remote Similarity NPD3267 Approved
0.6861 Remote Similarity NPD1049 Clinical (unspecified phase)
0.6859 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6849 Remote Similarity NPD1243 Approved
0.6825 Remote Similarity NPD1358 Approved
0.6779 Remote Similarity NPD6799 Approved
0.6761 Remote Similarity NPD4307 Phase 2
0.6759 Remote Similarity NPD2935 Discontinued
0.6752 Remote Similarity NPD919 Approved
0.6742 Remote Similarity NPD9493 Approved
0.6739 Remote Similarity NPD6362 Approved
0.6739 Remote Similarity NPD2797 Approved
0.6738 Remote Similarity NPD411 Approved
0.6738 Remote Similarity NPD3268 Approved
0.673 Remote Similarity NPD6808 Phase 2
0.6716 Remote Similarity NPD5585 Approved
0.6712 Remote Similarity NPD2346 Discontinued
0.6712 Remote Similarity NPD1471 Phase 3
0.6712 Remote Similarity NPD2344 Approved
0.671 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6707 Remote Similarity NPD8434 Phase 2
0.6691 Remote Similarity NPD2798 Approved
0.6645 Remote Similarity NPD5403 Approved
0.6644 Remote Similarity NPD3887 Approved
0.6641 Remote Similarity NPD2182 Approved
0.6623 Remote Similarity NPD6599 Discontinued
0.6623 Remote Similarity NPD5401 Approved
0.6622 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6559 Discontinued
0.6604 Remote Similarity NPD5494 Approved
0.6603 Remote Similarity NPD7819 Suspended
0.6597 Remote Similarity NPD6355 Discontinued
0.6582 Remote Similarity NPD7075 Discontinued
0.6581 Remote Similarity NPD7411 Suspended
0.6577 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4628 Phase 3
0.6575 Remote Similarity NPD4308 Phase 3
0.6575 Remote Similarity NPD7033 Discontinued
0.6575 Remote Similarity NPD3748 Approved
0.6564 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6562 Remote Similarity NPD1247 Approved
0.6561 Remote Similarity NPD5402 Approved
0.6554 Remote Similarity NPD1549 Phase 2
0.6552 Remote Similarity NPD6653 Approved
0.6547 Remote Similarity NPD1876 Approved
0.6538 Remote Similarity NPD6801 Discontinued
0.6533 Remote Similarity NPD2309 Approved
0.6522 Remote Similarity NPD3972 Approved
0.6503 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6496 Remote Similarity NPD3496 Discontinued
0.6486 Remote Similarity NPD6004 Phase 3
0.6486 Remote Similarity NPD6002 Phase 3
0.6486 Remote Similarity NPD6005 Phase 3
0.6486 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6486 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6486 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6486 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6483 Remote Similarity NPD4618 Approved
0.6483 Remote Similarity NPD4622 Approved
0.6478 Remote Similarity NPD3749 Approved
0.6475 Remote Similarity NPD4359 Approved
0.6474 Remote Similarity NPD5890 Approved
0.6474 Remote Similarity NPD5889 Approved
0.6471 Remote Similarity NPD6273 Approved
0.6462 Remote Similarity NPD2067 Discontinued
0.6458 Remote Similarity NPD6233 Phase 2
0.6452 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6444 Remote Similarity NPD9092 Discovery
0.6439 Remote Similarity NPD5535 Approved
0.6433 Remote Similarity NPD6280 Approved
0.6433 Remote Similarity NPD6279 Approved
0.6423 Remote Similarity NPD17 Approved
0.6415 Remote Similarity NPD7768 Phase 2
0.6414 Remote Similarity NPD3142 Approved
0.6414 Remote Similarity NPD3140 Approved
0.6406 Remote Similarity NPD9697 Approved
0.6405 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6405 Remote Similarity NPD2532 Approved
0.6405 Remote Similarity NPD2534 Approved
0.6405 Remote Similarity NPD2533 Approved
0.6397 Remote Similarity NPD9545 Approved
0.6395 Remote Similarity NPD5688 Approved
0.6395 Remote Similarity NPD7097 Phase 1
0.6395 Remote Similarity NPD5689 Approved
0.6389 Remote Similarity NPD6798 Discontinued
0.6382 Remote Similarity NPD7440 Discontinued
0.6378 Remote Similarity NPD9261 Approved
0.6376 Remote Similarity NPD2353 Approved
0.6376 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6358 Remote Similarity NPD3750 Approved
0.6352 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6352 Remote Similarity NPD3817 Phase 2
0.6352 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6346 Remote Similarity NPD3226 Approved
0.6345 Remote Similarity NPD8032 Phase 2
0.6333 Remote Similarity NPD2424 Discontinued
0.6329 Remote Similarity NPD6844 Discontinued
0.6328 Remote Similarity NPD164 Approved
0.6323 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6319 Remote Similarity NPD2598 Clinical (unspecified phase)
0.6312 Remote Similarity NPD3882 Suspended
0.6312 Remote Similarity NPD3225 Approved
0.631 Remote Similarity NPD6764 Approved
0.631 Remote Similarity NPD6765 Approved
0.6306 Remote Similarity NPD6585 Discontinued
0.6304 Remote Similarity NPD1778 Approved
0.6301 Remote Similarity NPD2979 Phase 3
0.6301 Remote Similarity NPD1240 Approved
0.6299 Remote Similarity NPD4662 Approved
0.6299 Remote Similarity NPD4661 Approved
0.6294 Remote Similarity NPD9494 Approved
0.6289 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1608 Approved
0.628 Remote Similarity NPD3926 Phase 2
0.6277 Remote Similarity NPD1894 Discontinued
0.6273 Remote Similarity NPD4381 Clinical (unspecified phase)
0.627 Remote Similarity NPD1238 Approved
0.6265 Remote Similarity NPD3818 Discontinued
0.625 Remote Similarity NPD6398 Clinical (unspecified phase)
0.625 Remote Similarity NPD5353 Approved
0.6242 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6242 Remote Similarity NPD1510 Phase 2
0.6233 Remote Similarity NPD4870 Approved
0.6233 Remote Similarity NPD4062 Phase 3
0.6232 Remote Similarity NPD5691 Approved
0.6228 Remote Similarity NPD7286 Phase 2
0.6226 Remote Similarity NPD1934 Approved
0.6225 Remote Similarity NPD970 Clinical (unspecified phase)
0.6224 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6218 Remote Similarity NPD3873 Phase 3
0.6218 Remote Similarity NPD3869 Phase 3
0.6216 Remote Similarity NPD1607 Approved
0.6211 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6209 Remote Similarity NPD2354 Approved
0.6204 Remote Similarity NPD5536 Phase 2
0.6203 Remote Similarity NPD4380 Phase 2
0.62 Remote Similarity NPD2438 Suspended
0.6194 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6194 Remote Similarity NPD7843 Approved
0.6194 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6184 Remote Similarity NPD2800 Approved
0.6184 Remote Similarity NPD2654 Approved
0.6183 Remote Similarity NPD9264 Approved
0.6183 Remote Similarity NPD9267 Approved
0.6183 Remote Similarity NPD9263 Approved
0.6174 Remote Similarity NPD2567 Approved
0.6174 Remote Similarity NPD2569 Approved
0.617 Remote Similarity NPD1481 Phase 2
0.6164 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6164 Remote Similarity NPD3764 Approved
0.6164 Remote Similarity NPD1296 Phase 2
0.6164 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6163 Remote Similarity NPD6784 Approved
0.6163 Remote Similarity NPD6785 Approved
0.6154 Remote Similarity NPD2186 Approved
0.6149 Remote Similarity NPD230 Phase 1
0.6145 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6144 Remote Similarity NPD4110 Phase 3
0.6144 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6143 Remote Similarity NPD3847 Discontinued
0.614 Remote Similarity NPD8313 Approved
0.614 Remote Similarity NPD8312 Approved
0.6139 Remote Similarity NPD7458 Discontinued
0.6136 Remote Similarity NPD2684 Approved
0.6136 Remote Similarity NPD74 Approved
0.6136 Remote Similarity NPD9266 Approved
0.6121 Remote Similarity NPD5668 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5019 Clinical (unspecified phase)
0.6103 Remote Similarity NPD690 Clinical (unspecified phase)
0.6099 Remote Similarity NPD1535 Discovery
0.6099 Remote Similarity NPD1281 Approved
0.6093 Remote Similarity NPD5712 Approved
0.6093 Remote Similarity NPD6032 Approved
0.6087 Remote Similarity NPD7972 Discontinued
0.6087 Remote Similarity NPD2801 Approved
0.6071 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6062 Remote Similarity NPD6385 Approved

Structure

External Identifiers

PubChem CID   11293295
ChEMBL   CHEMBL485665
ZINC  

Physicochemical Properties

Molecular Weight:  428.29
ALogP:  3.7272
MLogP:  3.99
XLogP:  6.363
# Rotatable Bonds:  21
Polar Surface Area:  56.51
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  31

Download Data

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