Natural Product: NPC69028

Natural Product ID:  NPC69028
Common Name:   Swietenolide-3-Acetate
IUPAC Name:  
Synonyms:   3-O-Acetylswietenolide
Molecular Formula:   C29H36O9
Standard InCHIKey:  LUDUHKJIKKLONS-LKLXFRLPSA-N
Standard InCHI:  InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18+,21-,22+,24+,25-,28-,29-/m1/s1
Canonical SMILES:  COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O
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
NPO6774 Khaya senegalensis Species Meliaceae Eukaryota PMID[23210623]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 25 ug/ml 23668986
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 25 ug/ml 23668986
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 66.25 % 469552
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 25 ug/ml 25781655
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 54.05 % 16933872

  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 NPC69028 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
0.9869 High Similarity NPC276551
0.9805 High Similarity NPC470875
0.9804 High Similarity NPC469338
0.9804 High Similarity NPC477405
0.9804 High Similarity NPC292389
0.974 High Similarity NPC470940
0.974 High Similarity NPC469849
0.9679 High Similarity NPC471397
0.9673 High Similarity NPC477402
0.9669 High Similarity NPC469336
0.9615 High Similarity NPC472282
0.9615 High Similarity NPC173516
0.961 High Similarity NPC263432
0.9603 High Similarity NPC178932
0.9542 High Similarity NPC472283
0.9539 High Similarity NPC281258
0.949 High Similarity NPC472774
0.949 High Similarity NPC472775
0.9487 High Similarity NPC476857
0.9487 High Similarity NPC476858
0.9487 High Similarity NPC476856
0.9484 High Similarity NPC5079
0.9484 High Similarity NPC329938
0.9481 High Similarity NPC477403
0.943 High Similarity NPC160651
0.9427 High Similarity NPC475779
0.9423 High Similarity NPC234660
0.9423 High Similarity NPC51568
0.9423 High Similarity NPC472773
0.9419 High Similarity NPC25255
0.9412 High Similarity NPC264943
0.9408 High Similarity NPC469503
0.9404 High Similarity NPC159927
0.9404 High Similarity NPC469335
0.9367 High Similarity NPC476850
0.9367 High Similarity NPC476861
0.9367 High Similarity NPC476853
0.9363 High Similarity NPC123088
0.9359 High Similarity NPC193798
0.9359 High Similarity NPC472771
0.9359 High Similarity NPC82851
0.9355 High Similarity NPC307383
0.9351 High Similarity NPC469485
0.9304 High Similarity NPC23387
0.9299 High Similarity NPC134254
0.9299 High Similarity NPC302369
0.9299 High Similarity NPC39986
0.9295 High Similarity NPC335761
0.929 High Similarity NPC286722
0.929 High Similarity NPC472772
0.929 High Similarity NPC173544
0.929 High Similarity NPC45101
0.929 High Similarity NPC249021
0.9286 High Similarity NPC44675
0.9286 High Similarity NPC214541
0.9241 High Similarity NPC476860
0.9236 High Similarity NPC200782
0.9236 High Similarity NPC96443
0.9236 High Similarity NPC207978
0.9236 High Similarity NPC290400
0.9236 High Similarity NPC211777
0.9236 High Similarity NPC470939
0.9231 High Similarity NPC475967
0.9231 High Similarity NPC473473
0.9231 High Similarity NPC475295
0.9226 High Similarity NPC209364
0.9226 High Similarity NPC60973
0.9187 High Similarity NPC271235
0.9177 High Similarity NPC198047
0.9172 High Similarity NPC472653
0.9167 High Similarity NPC36655
0.9167 High Similarity NPC261597
0.9161 High Similarity NPC469850
0.9161 High Similarity NPC35000
0.915 High Similarity NPC46551
0.915 High Similarity NPC196864
0.915 High Similarity NPC477404
0.913 High Similarity NPC82602
0.9125 High Similarity NPC473753
0.9125 High Similarity NPC473766
0.9125 High Similarity NPC472651
0.9119 High Similarity NPC271657
0.9119 High Similarity NPC470182
0.9114 High Similarity NPC117986
0.9114 High Similarity NPC149896
0.9108 High Similarity NPC237155
0.9108 High Similarity NPC262872
0.9103 High Similarity NPC107646
0.9097 High Similarity NPC282445
0.9097 High Similarity NPC30222
0.9074 High Similarity NPC160818
0.9074 High Similarity NPC169299
0.9068 High Similarity NPC472652
0.9062 High Similarity NPC93172
0.9062 High Similarity NPC97574
0.9057 High Similarity NPC663
0.9057 High Similarity NPC224394
0.9051 High Similarity NPC305016
0.9051 High Similarity NPC475381
0.9045 High Similarity NPC187149
0.9045 High Similarity NPC167142
0.9045 High Similarity NPC472778
0.9045 High Similarity NPC472777
0.9045 High Similarity NPC472776
0.9038 High Similarity NPC92979
0.9032 High Similarity NPC44577
0.9032 High Similarity NPC476201
0.9013 High Similarity NPC262198
0.9006 High Similarity NPC100333
0.8994 High Similarity NPC18347
0.8981 High Similarity NPC126723
0.8981 High Similarity NPC263265
0.897 High Similarity NPC478177
0.8963 High Similarity NPC471437
0.8944 High Similarity NPC121995
0.8938 High Similarity NPC476197
0.8938 High Similarity NPC419
0.8931 High Similarity NPC191828
0.8931 High Similarity NPC470789
0.8924 High Similarity NPC197137
0.8924 High Similarity NPC299038
0.8917 High Similarity NPC476262
0.891 High Similarity NPC75906
0.8903 High Similarity NPC476122
0.8882 High Similarity NPC142113
0.8882 High Similarity NPC476944
0.8882 High Similarity NPC137295
0.8875 High Similarity NPC18986
0.8875 High Similarity NPC188649
0.8868 High Similarity NPC474611
0.8854 High Similarity NPC57998
0.8848 High Similarity NPC94763
0.8848 High Similarity NPC236004
0.8846 High Similarity NPC272590
0.8841 High Similarity NPC285227
0.8839 High Similarity NPC195325
0.8839 High Similarity NPC472654
0.8839 High Similarity NPC125182
0.8839 High Similarity NPC69647
0.8834 High Similarity NPC472765
0.8834 High Similarity NPC472766
0.8831 High Similarity NPC250228
0.8827 High Similarity NPC478178
0.8824 High Similarity NPC41182
0.882 High Similarity NPC288602
0.882 High Similarity NPC469846
0.882 High Similarity NPC88841
0.8812 High Similarity NPC287559
0.8797 High Similarity NPC155939
0.8797 High Similarity NPC141538
0.8797 High Similarity NPC296807
0.8797 High Similarity NPC75310
0.8795 High Similarity NPC262386
0.879 High Similarity NPC147168
0.879 High Similarity NPC33938
0.8782 High Similarity NPC470997
0.878 High Similarity NPC470995
0.8773 High Similarity NPC472764
0.8765 High Similarity NPC146991
0.8758 High Similarity NPC68848
0.8758 High Similarity NPC472767
0.875 High Similarity NPC475226
0.875 High Similarity NPC473368
0.8726 High Similarity NPC18135
0.872 High Similarity NPC296558
0.8718 High Similarity NPC234494
0.8712 High Similarity NPC149945
0.8712 High Similarity NPC472141
0.871 High Similarity NPC255414
0.871 High Similarity NPC471174
0.871 High Similarity NPC470941
0.8706 High Similarity NPC247563
0.8706 High Similarity NPC242068
0.8704 High Similarity NPC472139
0.8704 High Similarity NPC165218
0.8693 High Similarity NPC243577
0.8688 High Similarity NPC194499
0.8688 High Similarity NPC88007
0.8671 High Similarity NPC476939
0.8671 High Similarity NPC121615
0.8671 High Similarity NPC246164
0.8671 High Similarity NPC476940
0.8671 High Similarity NPC470996
0.8671 High Similarity NPC475777
0.8671 High Similarity NPC294511
0.8667 High Similarity NPC302392
0.8659 High Similarity NPC478179
0.8659 High Similarity NPC270312
0.8645 High Similarity NPC346
0.8642 High Similarity NPC470792
0.8642 High Similarity NPC197596
0.8639 High Similarity NPC470938
0.8631 High Similarity NPC472665
0.8627 High Similarity NPC121158
0.8625 High Similarity NPC41880
0.8623 High Similarity NPC469576
0.8623 High Similarity NPC471632
0.8618 High Similarity NPC90296
0.8616 High Similarity NPC302054
0.8616 High Similarity NPC253201

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC69028 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
0.8647 High Similarity NPD8434 Phase 2
0.8447 Intermediate Similarity NPD5760 Phase 2
0.8447 Intermediate Similarity NPD5761 Phase 2
0.8354 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD6764 Approved
0.7931 Intermediate Similarity NPD6765 Approved
0.7784 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7753 Intermediate Similarity NPD6784 Approved
0.7753 Intermediate Similarity NPD6785 Approved
0.7751 Intermediate Similarity NPD7075 Discontinued
0.7627 Intermediate Similarity NPD6559 Discontinued
0.7605 Intermediate Similarity NPD6599 Discontinued
0.7593 Intermediate Similarity NPD4628 Phase 3
0.7574 Intermediate Similarity NPD7819 Suspended
0.7515 Intermediate Similarity NPD6801 Discontinued
0.7456 Intermediate Similarity NPD7411 Suspended
0.7446 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD5402 Approved
0.7411 Intermediate Similarity NPD8404 Phase 2
0.7396 Intermediate Similarity NPD4380 Phase 2
0.7363 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD5494 Approved
0.7349 Intermediate Similarity NPD6799 Approved
0.7348 Intermediate Similarity NPD8313 Approved
0.7348 Intermediate Similarity NPD8312 Approved
0.7341 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD3226 Approved
0.7326 Intermediate Similarity NPD3817 Phase 2
0.7322 Intermediate Similarity NPD8150 Discontinued
0.7321 Intermediate Similarity NPD5403 Approved
0.7305 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5401 Approved
0.7301 Intermediate Similarity NPD1471 Phase 3
0.7288 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD6166 Phase 2
0.7288 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD5844 Phase 1
0.7241 Intermediate Similarity NPD3749 Approved
0.7219 Intermediate Similarity NPD920 Approved
0.7216 Intermediate Similarity NPD8127 Discontinued
0.7216 Intermediate Similarity NPD1247 Approved
0.7212 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD7799 Discontinued
0.7207 Intermediate Similarity NPD3818 Discontinued
0.72 Intermediate Similarity NPD919 Approved
0.7198 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD7236 Approved
0.7184 Intermediate Similarity NPD3882 Suspended
0.7182 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD6273 Approved
0.7151 Intermediate Similarity NPD7473 Discontinued
0.7143 Intermediate Similarity NPD7251 Discontinued
0.7127 Intermediate Similarity NPD7074 Phase 3
0.7111 Intermediate Similarity NPD3751 Discontinued
0.711 Intermediate Similarity NPD1934 Approved
0.7104 Intermediate Similarity NPD7808 Phase 3
0.7101 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD2346 Discontinued
0.7088 Intermediate Similarity NPD6797 Phase 2
0.7076 Intermediate Similarity NPD7239 Suspended
0.7072 Intermediate Similarity NPD7054 Approved
0.7066 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD7435 Discontinued
0.7035 Intermediate Similarity NPD7458 Discontinued
0.7035 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD7472 Approved
0.7027 Intermediate Similarity NPD8407 Phase 2
0.7022 Intermediate Similarity NPD6959 Discontinued
0.7017 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2533 Approved
0.7 Intermediate Similarity NPD2534 Approved
0.7 Intermediate Similarity NPD2532 Approved
0.6994 Remote Similarity NPD6355 Discontinued
0.6983 Remote Similarity NPD3787 Discontinued
0.6983 Remote Similarity NPD6232 Discontinued
0.6982 Remote Similarity NPD643 Clinical (unspecified phase)
0.697 Remote Similarity NPD2799 Discontinued
0.6968 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6964 Remote Similarity NPD3750 Approved
0.6957 Remote Similarity NPD8368 Discontinued
0.6946 Remote Similarity NPD1549 Phase 2
0.6944 Remote Similarity NPD3926 Phase 2
0.6942 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6928 Remote Similarity NPD2796 Approved
0.6923 Remote Similarity NPD7228 Approved
0.6914 Remote Similarity NPD37 Approved
0.6907 Remote Similarity NPD6776 Approved
0.6907 Remote Similarity NPD6778 Approved
0.6907 Remote Similarity NPD6782 Approved
0.6907 Remote Similarity NPD6780 Approved
0.6907 Remote Similarity NPD6777 Approved
0.6907 Remote Similarity NPD6781 Approved
0.6907 Remote Similarity NPD6779 Approved
0.6905 Remote Similarity NPD2800 Approved
0.6893 Remote Similarity NPD4967 Phase 2
0.6893 Remote Similarity NPD4965 Approved
0.6893 Remote Similarity NPD7768 Phase 2
0.6893 Remote Similarity NPD4966 Approved
0.6886 Remote Similarity NPD5762 Approved
0.6886 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6886 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6886 Remote Similarity NPD5763 Approved
0.6875 Remote Similarity NPD2801 Approved
0.6875 Remote Similarity NPD1465 Phase 2
0.6875 Remote Similarity NPD8455 Phase 2
0.6867 Remote Similarity NPD3748 Approved
0.6865 Remote Similarity NPD7685 Pre-registration
0.6851 Remote Similarity NPD7184 Clinical (unspecified phase)
0.685 Remote Similarity NPD7875 Clinical (unspecified phase)
0.685 Remote Similarity NPD7874 Approved
0.6845 Remote Similarity NPD7907 Approved
0.6837 Remote Similarity NPD3057 Approved
0.6833 Remote Similarity NPD7199 Phase 2
0.6829 Remote Similarity NPD4111 Phase 1
0.6829 Remote Similarity NPD4665 Approved
0.6829 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6826 Remote Similarity NPD6100 Approved
0.6826 Remote Similarity NPD1551 Phase 2
0.6826 Remote Similarity NPD6099 Approved
0.6821 Remote Similarity NPD4107 Approved
0.6816 Remote Similarity NPD6234 Discontinued
0.681 Remote Similarity NPD3268 Approved
0.681 Remote Similarity NPD2313 Discontinued
0.6805 Remote Similarity NPD1243 Approved
0.6802 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6802 Remote Similarity NPD7697 Approved
0.6802 Remote Similarity NPD7696 Phase 3
0.6802 Remote Similarity NPD7698 Approved
0.679 Remote Similarity NPD6832 Phase 2
0.6789 Remote Similarity NPD8360 Approved
0.6789 Remote Similarity NPD8361 Approved
0.6789 Remote Similarity NPD8435 Approved
0.6786 Remote Similarity NPD2344 Approved
0.6774 Remote Similarity NPD7240 Approved
0.6769 Remote Similarity NPD8285 Discontinued
0.6768 Remote Similarity NPD7870 Phase 2
0.6768 Remote Similarity NPD7871 Phase 2
0.6768 Remote Similarity NPD8319 Approved
0.6768 Remote Similarity NPD8320 Phase 1
0.6766 Remote Similarity NPD7033 Discontinued
0.6763 Remote Similarity NPD1512 Approved
0.6753 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6751 Remote Similarity NPD3533 Approved
0.6751 Remote Similarity NPD2972 Approved
0.675 Remote Similarity NPD7701 Phase 2
0.6746 Remote Similarity NPD970 Clinical (unspecified phase)
0.6733 Remote Similarity NPD7801 Approved
0.6726 Remote Similarity NPD2935 Discontinued
0.6724 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6707 Remote Similarity NPD6798 Discontinued
0.6707 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6707 Remote Similarity NPD7097 Phase 1
0.6704 Remote Similarity NPD7058 Phase 2
0.6704 Remote Similarity NPD7057 Phase 3
0.6703 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6808 Phase 2
0.6703 Remote Similarity NPD7229 Phase 3
0.6701 Remote Similarity NPD4482 Phase 3
0.6684 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2491 Approved
0.6667 Remote Similarity NPD6233 Phase 2
0.6667 Remote Similarity NPD7003 Approved
0.6667 Remote Similarity NPD8166 Discontinued
0.6667 Remote Similarity NPD1510 Phase 2
0.665 Remote Similarity NPD7783 Phase 2
0.665 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6649 Remote Similarity NPD6534 Approved
0.6649 Remote Similarity NPD6535 Approved
0.6647 Remote Similarity NPD1511 Approved
0.6646 Remote Similarity NPD7095 Approved
0.6634 Remote Similarity NPD8151 Discontinued
0.6633 Remote Similarity NPD7497 Discontinued
0.6633 Remote Similarity NPD7700 Phase 2
0.6633 Remote Similarity NPD7699 Phase 2
0.663 Remote Similarity NPD4575 Clinical (unspecified phase)
0.663 Remote Similarity NPD2403 Approved
0.6628 Remote Similarity NPD2309 Approved
0.6628 Remote Similarity NPD6190 Approved
0.6625 Remote Similarity NPD1608 Approved
0.6612 Remote Similarity NPD5711 Approved
0.6612 Remote Similarity NPD5710 Approved
0.6605 Remote Similarity NPD1049 Clinical (unspecified phase)
0.6605 Remote Similarity NPD3267 Approved
0.6605 Remote Similarity NPD3266 Approved
0.6588 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6588 Remote Similarity NPD6004 Phase 3
0.6588 Remote Similarity NPD6005 Phase 3
0.6588 Remote Similarity NPD6002 Phase 3
0.6588 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6587 Remote Similarity NPD447 Suspended
0.6583 Remote Similarity NPD3448 Approved
0.6583 Remote Similarity NPD6823 Phase 2
0.6582 Remote Similarity NPD8485 Approved

Structure

External Identifiers

PubChem CID   14262273
ChEMBL   CHEMBL2332200
ZINC  

Physicochemical Properties

Molecular Weight:  528.24
ALogP:  0.5055
MLogP:  3.66
XLogP:  0.976
# Rotatable Bonds:  13
Polar Surface Area:  129.34
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  38

Download Data

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