Natural Product: NPC470938

Natural Product ID:  NPC470938
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Khayseneganin H
Molecular Formula:   C30H38O12
Standard InCHIKey:  LTIVEUMKJFYIQE-MWCMIAJJSA-N
Standard InCHI:  InChI=1S/C30H38O12/c1-14(31)41-27-13-24(2)19(18(33)21(34)37-5)26(27,4)16-7-9-25(3)20(15-8-10-39-12-15)40-17(32)11-28(25)29(16,36)22(27)30(38-6,42-28)23(24)35/h8,10,12,16,18-20,22-23,33,35-36H,7,9,11,13H2,1-6H3/t16-,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29-,30-/m1/s1
Canonical SMILES:  COC(=O)[C@@H]([C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4([C@@]5([C@@]1([C@H]3[C@@]([C@H]2O)(OC)O5)O)CC(=O)O[C@H]4c1ccoc1)C)OC(=O)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
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50 ug/ml 22194678
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 11000028
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 12036347

  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 NPC470938 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
0.9286 High Similarity NPC94763
0.9286 High Similarity NPC236004
0.9244 High Similarity NPC105395
0.9244 High Similarity NPC247563
0.9244 High Similarity NPC242068
0.9176 High Similarity NPC470181
0.9172 High Similarity NPC471437
0.9167 High Similarity NPC285227
0.9107 High Similarity NPC82602
0.9085 High Similarity NPC475967
0.9064 High Similarity NPC478177
0.9059 High Similarity NPC477824
0.9059 High Similarity NPC469576
0.9053 High Similarity NPC159232
0.9048 High Similarity NPC327922
0.9042 High Similarity NPC472141
0.9042 High Similarity NPC214600
0.9042 High Similarity NPC478178
0.9036 High Similarity NPC472139
0.9036 High Similarity NPC165218
0.9006 High Similarity NPC469633
0.8941 High Similarity NPC160818
0.8941 High Similarity NPC169299
0.8935 High Similarity NPC271235
0.8935 High Similarity NPC472673
0.8935 High Similarity NPC472765
0.8935 High Similarity NPC472766
0.8929 High Similarity NPC97574
0.8929 High Similarity NPC93172
0.8876 High Similarity NPC472774
0.8876 High Similarity NPC472775
0.8876 High Similarity NPC472651
0.8876 High Similarity NPC472764
0.8862 High Similarity NPC200782
0.8855 High Similarity NPC475226
0.8824 High Similarity NPC472652
0.8795 High Similarity NPC261597
0.8795 High Similarity NPC36655
0.8795 High Similarity NPC299038
0.8788 High Similarity NPC44675
0.8788 High Similarity NPC214541
0.8772 High Similarity NPC472659
0.8765 High Similarity NPC476861
0.8765 High Similarity NPC476850
0.8765 High Similarity NPC478179
0.8757 High Similarity NPC271657
0.8757 High Similarity NPC470182
0.8757 High Similarity NPC276551
0.875 High Similarity NPC82851
0.875 High Similarity NPC470792
0.8728 High Similarity NPC471632
0.8713 High Similarity NPC471397
0.8706 High Similarity NPC307781
0.8706 High Similarity NPC470875
0.8706 High Similarity NPC472670
0.8706 High Similarity NPC149945
0.8698 High Similarity NPC292389
0.8698 High Similarity NPC39986
0.8698 High Similarity NPC471168
0.8698 High Similarity NPC134254
0.8698 High Similarity NPC302369
0.8698 High Similarity NPC472773
0.8698 High Similarity NPC469338
0.8698 High Similarity NPC477405
0.869 High Similarity NPC470789
0.869 High Similarity NPC472653
0.8683 High Similarity NPC214495
0.8683 High Similarity NPC470119
0.8683 High Similarity NPC472778
0.8683 High Similarity NPC472777
0.8683 High Similarity NPC45101
0.8683 High Similarity NPC472776
0.8683 High Similarity NPC187149
0.8678 High Similarity NPC262386
0.8671 High Similarity NPC469848
0.8663 High Similarity NPC470995
0.8655 High Similarity NPC173516
0.8655 High Similarity NPC476224
0.8655 High Similarity NPC100333
0.8647 High Similarity NPC476857
0.8647 High Similarity NPC470940
0.8647 High Similarity NPC469849
0.8647 High Similarity NPC476856
0.8647 High Similarity NPC476858
0.8647 High Similarity NPC123088
0.8639 High Similarity NPC472668
0.8639 High Similarity NPC472771
0.8639 High Similarity NPC18347
0.8639 High Similarity NPC69028
0.8639 High Similarity NPC472767
0.8639 High Similarity NPC149896
0.8639 High Similarity NPC211777
0.8639 High Similarity NPC207978
0.8631 High Similarity NPC472671
0.8631 High Similarity NPC307383
0.8614 High Similarity NPC98206
0.8614 High Similarity NPC237259
0.8614 High Similarity NPC34421
0.8605 High Similarity NPC160651
0.8598 High Similarity NPC69647
0.8598 High Similarity NPC125182
0.8588 High Similarity NPC469846
0.8588 High Similarity NPC419
0.8588 High Similarity NPC51568
0.8588 High Similarity NPC234660
0.8588 High Similarity NPC198047
0.8588 High Similarity NPC472669
0.858 High Similarity NPC477402
0.858 High Similarity NPC335761
0.8571 High Similarity NPC249021
0.8571 High Similarity NPC475066
0.8563 High Similarity NPC296807
0.8563 High Similarity NPC141538
0.8563 High Similarity NPC155939
0.8563 High Similarity NPC476262
0.8554 High Similarity NPC476201
0.8554 High Similarity NPC469503
0.8554 High Similarity NPC268905
0.8547 High Similarity NPC472282
0.8547 High Similarity NPC476853
0.8538 High Similarity NPC259943
0.8529 High Similarity NPC471166
0.8529 High Similarity NPC471167
0.8529 High Similarity NPC6326
0.8529 High Similarity NPC329938
0.8529 High Similarity NPC263432
0.8529 High Similarity NPC5079
0.8506 High Similarity NPC475237
0.8506 High Similarity NPC475641
0.8503 High Similarity NPC57998
0.8503 High Similarity NPC253201
0.8503 High Similarity NPC302054
0.8503 High Similarity NPC282445
0.8497 Intermediate Similarity NPC242334
0.8494 Intermediate Similarity NPC18135
0.8488 Intermediate Similarity NPC23387
0.8485 Intermediate Similarity NPC472654
0.8485 Intermediate Similarity NPC195325
0.848 Intermediate Similarity NPC224394
0.848 Intermediate Similarity NPC663
0.8476 Intermediate Similarity NPC255414
0.8471 Intermediate Similarity NPC25255
0.8462 Intermediate Similarity NPC197137
0.8462 Intermediate Similarity NPC470118
0.8462 Intermediate Similarity NPC195131
0.8462 Intermediate Similarity NPC472772
0.8452 Intermediate Similarity NPC264943
0.8448 Intermediate Similarity NPC472650
0.8443 Intermediate Similarity NPC472672
0.8443 Intermediate Similarity NPC322546
0.8443 Intermediate Similarity NPC147168
0.8443 Intermediate Similarity NPC476939
0.8443 Intermediate Similarity NPC308205
0.8443 Intermediate Similarity NPC476940
0.8434 Intermediate Similarity NPC476122
0.843 Intermediate Similarity NPC476860
0.8421 Intermediate Similarity NPC96443
0.8421 Intermediate Similarity NPC193798
0.8421 Intermediate Similarity NPC290400
0.8421 Intermediate Similarity NPC188649
0.8421 Intermediate Similarity NPC5741
0.8421 Intermediate Similarity NPC117986
0.8412 Intermediate Similarity NPC475295
0.8412 Intermediate Similarity NPC477403
0.8412 Intermediate Similarity NPC473473
0.8412 Intermediate Similarity NPC262872
0.8402 Intermediate Similarity NPC204663
0.8402 Intermediate Similarity NPC126723
0.8389 Intermediate Similarity NPC186746
0.8372 Intermediate Similarity NPC88841
0.8372 Intermediate Similarity NPC288602
0.8371 Intermediate Similarity NPC11062
0.8363 Intermediate Similarity NPC191828
0.8354 Intermediate Similarity NPC5676
0.8353 Intermediate Similarity NPC167142
0.8353 Intermediate Similarity NPC286722
0.8343 Intermediate Similarity NPC35000
0.8343 Intermediate Similarity NPC469336
0.8343 Intermediate Similarity NPC92979
0.8333 Intermediate Similarity NPC182427
0.8333 Intermediate Similarity NPC29695
0.8333 Intermediate Similarity NPC470996
0.8333 Intermediate Similarity NPC33938
0.8324 Intermediate Similarity NPC146991
0.8323 Intermediate Similarity NPC196846
0.8323 Intermediate Similarity NPC470997
0.8315 Intermediate Similarity NPC472665
0.8314 Intermediate Similarity NPC470939
0.8314 Intermediate Similarity NPC197596
0.8313 Intermediate Similarity NPC471007
0.8304 Intermediate Similarity NPC474932
0.8304 Intermediate Similarity NPC472779
0.8295 Intermediate Similarity NPC294512
0.8294 Intermediate Similarity NPC469485
0.8294 Intermediate Similarity NPC209364
0.8294 Intermediate Similarity NPC107646
0.8293 Intermediate Similarity NPC251865
0.8284 Intermediate Similarity NPC178932
0.8284 Intermediate Similarity NPC30222
0.8276 Intermediate Similarity NPC121995

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470938 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
0.8675 High Similarity NPD5761 Phase 2
0.8675 High Similarity NPD5760 Phase 2
0.8132 Intermediate Similarity NPD8434 Phase 2
0.776 Intermediate Similarity NPD6764 Approved
0.776 Intermediate Similarity NPD6765 Approved
0.764 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD6785 Approved
0.7594 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD6784 Approved
0.738 Intermediate Similarity NPD6559 Discontinued
0.7351 Intermediate Similarity NPD7799 Discontinued
0.7306 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD7685 Pre-registration
0.7282 Intermediate Similarity NPD8404 Phase 2
0.7222 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7198 Intermediate Similarity NPD7075 Discontinued
0.7189 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD7199 Phase 2
0.7074 Intermediate Similarity NPD3818 Discontinued
0.7068 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD6599 Discontinued
0.7049 Intermediate Similarity NPD4967 Phase 2
0.7049 Intermediate Similarity NPD4965 Approved
0.7049 Intermediate Similarity NPD4966 Approved
0.7037 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD7819 Suspended
0.703 Intermediate Similarity NPD7497 Discontinued
0.7029 Intermediate Similarity NPD4628 Phase 3
0.7011 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.6995 Remote Similarity NPD8407 Phase 2
0.6989 Remote Similarity NPD8127 Discontinued
0.6984 Remote Similarity NPD3751 Discontinued
0.6984 Remote Similarity NPD7228 Approved
0.6978 Remote Similarity NPD6801 Discontinued
0.6973 Remote Similarity NPD6234 Discontinued
0.6952 Remote Similarity NPD3787 Discontinued
0.6949 Remote Similarity NPD7236 Approved
0.6947 Remote Similarity NPD5844 Phase 1
0.6946 Remote Similarity NPD7435 Discontinued
0.6943 Remote Similarity NPD8313 Approved
0.6943 Remote Similarity NPD8312 Approved
0.6935 Remote Similarity NPD5494 Approved
0.6927 Remote Similarity NPD6273 Approved
0.6927 Remote Similarity NPD8368 Discontinued
0.6927 Remote Similarity NPD7251 Discontinued
0.6911 Remote Similarity NPD7074 Phase 3
0.6902 Remote Similarity NPD3817 Phase 2
0.6902 Remote Similarity NPD5402 Approved
0.6891 Remote Similarity NPD7808 Phase 3
0.6885 Remote Similarity NPD37 Approved
0.6875 Remote Similarity NPD6797 Phase 2
0.6865 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6859 Remote Similarity NPD7054 Approved
0.6857 Remote Similarity NPD5762 Approved
0.6857 Remote Similarity NPD5763 Approved
0.6851 Remote Similarity NPD7239 Suspended
0.6839 Remote Similarity NPD7240 Approved
0.6837 Remote Similarity NPD8150 Discontinued
0.6823 Remote Similarity NPD7472 Approved
0.6816 Remote Similarity NPD6799 Approved
0.6798 Remote Similarity NPD6778 Approved
0.6798 Remote Similarity NPD6782 Approved
0.6798 Remote Similarity NPD6779 Approved
0.6798 Remote Similarity NPD6781 Approved
0.6798 Remote Similarity NPD6776 Approved
0.6798 Remote Similarity NPD6780 Approved
0.6798 Remote Similarity NPD6777 Approved
0.6791 Remote Similarity NPD919 Approved
0.6789 Remote Similarity NPD6166 Phase 2
0.6789 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6789 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6778 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6776 Remote Similarity NPD4380 Phase 2
0.6774 Remote Similarity NPD3882 Suspended
0.6757 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6754 Remote Similarity NPD7473 Discontinued
0.6746 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6746 Remote Similarity NPD7874 Approved
0.6738 Remote Similarity NPD3749 Approved
0.672 Remote Similarity NPD1247 Approved
0.6703 Remote Similarity NPD1934 Approved
0.6703 Remote Similarity NPD920 Approved
0.6703 Remote Similarity NPD5403 Approved
0.6701 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6699 Remote Similarity NPD7698 Approved
0.6699 Remote Similarity NPD7697 Approved
0.6699 Remote Similarity NPD7696 Phase 3
0.6686 Remote Similarity NPD7319 Approved
0.6685 Remote Similarity NPD7028 Phase 2
0.6685 Remote Similarity NPD5401 Approved
0.6684 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6684 Remote Similarity NPD6232 Discontinued
0.6683 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6002 Phase 3
0.6667 Remote Similarity NPD7871 Phase 2
0.6667 Remote Similarity NPD7870 Phase 2
0.6667 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6005 Phase 3
0.6667 Remote Similarity NPD6004 Phase 3
0.6651 Remote Similarity NPD7701 Phase 2
0.6649 Remote Similarity NPD7411 Suspended
0.6648 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6635 Remote Similarity NPD7801 Approved
0.6631 Remote Similarity NPD8443 Clinical (unspecified phase)
0.663 Remote Similarity NPD7458 Discontinued
0.6612 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6609 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5619 Clinical (unspecified phase)
0.66 Remote Similarity NPD8361 Approved
0.66 Remote Similarity NPD8360 Approved
0.66 Remote Similarity NPD8435 Approved
0.6593 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6593 Remote Similarity NPD2532 Approved
0.6593 Remote Similarity NPD2534 Approved
0.6593 Remote Similarity NPD642 Clinical (unspecified phase)
0.6593 Remote Similarity NPD2533 Approved
0.6587 Remote Similarity NPD8319 Approved
0.6587 Remote Similarity NPD8320 Phase 1
0.6578 Remote Similarity NPD2801 Approved
0.6578 Remote Similarity NPD8455 Phase 2
0.6573 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6355 Discontinued
0.6562 Remote Similarity NPD3926 Phase 2
0.6557 Remote Similarity NPD7783 Phase 2
0.6557 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6552 Remote Similarity NPD6534 Approved
0.6552 Remote Similarity NPD6535 Approved
0.6542 Remote Similarity NPD7930 Approved
0.6541 Remote Similarity NPD3226 Approved
0.6538 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6537 Remote Similarity NPD7700 Phase 2
0.6537 Remote Similarity NPD7699 Phase 2
0.6519 Remote Similarity NPD6190 Approved
0.6514 Remote Similarity NPD7907 Approved
0.6509 Remote Similarity NPD7507 Approved
0.6508 Remote Similarity NPD7057 Phase 3
0.6508 Remote Similarity NPD7058 Phase 2
0.6498 Remote Similarity NPD4111 Phase 1
0.6498 Remote Similarity NPD4665 Approved
0.649 Remote Similarity NPD6823 Phase 2
0.6489 Remote Similarity NPD1465 Phase 2
0.6484 Remote Similarity NPD643 Clinical (unspecified phase)
0.648 Remote Similarity NPD2346 Discontinued
0.648 Remote Similarity NPD1471 Phase 3
0.6477 Remote Similarity NPD5735 Approved
0.6471 Remote Similarity NPD7078 Approved
0.6462 Remote Similarity NPD8151 Discontinued
0.6461 Remote Similarity NPD7033 Discontinued
0.6459 Remote Similarity NPD7680 Approved
0.6458 Remote Similarity NPD6959 Discontinued
0.6453 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6452 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6444 Remote Similarity NPD1549 Phase 2
0.6443 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6441 Remote Similarity NPD6653 Approved
0.6438 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6425 Remote Similarity NPD6100 Approved
0.6425 Remote Similarity NPD2796 Approved
0.6425 Remote Similarity NPD1551 Phase 2
0.6425 Remote Similarity NPD6099 Approved
0.6421 Remote Similarity NPD7768 Phase 2
0.642 Remote Similarity NPD4140 Approved
0.6409 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6404 Remote Similarity NPD7097 Phase 1
0.6398 Remote Similarity NPD7999 Approved
0.6394 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6389 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6389 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6384 Remote Similarity NPD1933 Approved
0.6378 Remote Similarity NPD1512 Approved
0.6374 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6372 Remote Similarity NPD8462 Phase 1
0.6369 Remote Similarity NPD2799 Discontinued
0.6358 Remote Similarity NPD5647 Approved
0.6354 Remote Similarity NPD970 Clinical (unspecified phase)
0.6353 Remote Similarity NPD7492 Approved
0.6346 Remote Similarity NPD7237 Clinical (unspecified phase)
0.634 Remote Similarity NPD7315 Approved
0.634 Remote Similarity NPD7229 Phase 3
0.6337 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6333 Remote Similarity NPD2935 Discontinued
0.6324 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6319 Remote Similarity NPD1243 Approved
0.6319 Remote Similarity NPD2800 Approved
0.6316 Remote Similarity NPD6616 Approved
0.631 Remote Similarity NPD6054 Approved
0.631 Remote Similarity NPD1653 Approved
0.6307 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6294 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6832 Phase 2
0.6284 Remote Similarity NPD4110 Phase 3
0.6284 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6284 Remote Similarity NPD3750 Approved
0.6271 Remote Similarity NPD6663 Approved
0.6271 Remote Similarity NPD6233 Phase 2
0.627 Remote Similarity NPD1511 Approved
0.6257 Remote Similarity NPD6353 Approved
0.6256 Remote Similarity NPD5710 Approved
0.6256 Remote Similarity NPD5711 Approved

Structure

External Identifiers

PubChem CID   71720626
ChEMBL   CHEMBL2332193
ZINC  

Physicochemical Properties

Molecular Weight:  590.24
ALogP:  -1.9753
MLogP:  3.44
XLogP:  0.624
# Rotatable Bonds:  16
Polar Surface Area:  171.19
# H-Bond Aceptor:  11
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  42

Download Data

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