Natural Product: NPC473646

Natural Product ID:  NPC473646
Common Name:   11-Methyl-Dodecanoic Acid {(1S,2R)-1-[({(S)-1-[(3S,6S,9S,12S)-9,12-Bis-(2-Carbamoyl-Ethyl)-6-(1H-Imidazol-2-Ylmethyl)-4,7,10,13-Tetraoxo-1-Oxa-5,8,11-Triaza-Cyclotetradec-3-Ylcarbamoyl]-Ethylcarbamoyl}-Methyl)-Carbamoyl]-2-Hydroxy-Propyl}-Amide
IUPAC Name:   N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-9,12-bis(3-amino-3-oxopropyl)-6-(1H-imidazol-2-ylmethyl)-4,7,10,13-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide
Synonyms:  
Molecular Formula:   C42H69N11O12
Standard InCHIKey:  XFMZOMIXLZCGAO-VUICESKMSA-N
Standard InCHI:  InChI=1S/C42H69N11O12/c1-24(2)12-10-8-6-5-7-9-11-13-35(58)53-37(26(4)54)42(64)47-21-36(59)48-25(3)38(60)52-30-22-65-23-31(55)27(14-16-32(43)56)49-39(61)28(15-17-33(44)57)50-40(62)29(51-41(30)63)20-34-45-18-19-46-34/h18-19,24-30,37,54H,5-17,20-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,46)(H,47,64)(H,48,59)(H,49,61)(H,50,62)(H,51,63)(H,52,60)(H,53,58)/t25-,26+,27-,28-,29-,30-,37-/m0/s1
Canonical SMILES:  CC(CCCCCCCCCC(=N[C@H](C(=NCC(=N[C@H](C(=N[C@H]1COCC(=O)[C@H](CCC(=N)O)N=C([C@@H](N=C([C@@H](N=C1O)Cc1ncc[nH]1)O)CCC(=N)O)O)O)C)O)O)[C@H](O)C)O)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
NPO19369 Bacillus thuringiensis Species Bacillaceae Bacteria PMID[11087590]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3483 Organism Stachybotrys chartarum Stachybotrys chartarum IZ = 10 mm 19029325

  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 NPC473646 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
0.6978 Remote Similarity NPC313504
0.6573 Remote Similarity NPC313897
0.6225 Remote Similarity NPC238945
0.6182 Remote Similarity NPC185903
0.6182 Remote Similarity NPC286696
0.6131 Remote Similarity NPC174020
0.6092 Remote Similarity NPC60537
0.6 Remote Similarity NPC18223
0.6 Remote Similarity NPC327477
0.6 Remote Similarity NPC237812
0.5969 Remote Similarity NPC313514
0.5938 Remote Similarity NPC180462
0.5928 Remote Similarity NPC210947
0.5864 Remote Similarity NPC477118
0.5833 Remote Similarity NPC477120
0.5815 Remote Similarity NPC290959
0.5812 Remote Similarity NPC24589
0.5803 Remote Similarity NPC282458
0.5803 Remote Similarity NPC78941
0.5798 Remote Similarity NPC477119
0.5793 Remote Similarity NPC25465
0.5793 Remote Similarity NPC235501
0.5779 Remote Similarity NPC327613
0.5765 Remote Similarity NPC201900
0.574 Remote Similarity NPC470139
0.5714 Remote Similarity NPC15566
0.5689 Remote Similarity NPC126634
0.5655 Remote Similarity NPC470140

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473646 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
0.6886 Remote Similarity NPD3697 Discontinued
0.6687 Remote Similarity NPD7842 Phase 2
0.6554 Remote Similarity NPD3105 Discontinued
0.6402 Remote Similarity NPD1451 Approved
0.6386 Remote Similarity NPD8271 Discontinued
0.6265 Remote Similarity NPD5342 Clinical (unspecified phase)
0.625 Remote Similarity NPD5768 Phase 2
0.6242 Remote Similarity NPD300 Approved
0.6159 Remote Similarity NPD1808 Phase 1
0.6158 Remote Similarity NPD3130 Discontinued
0.6114 Remote Similarity NPD8641 Approved
0.6092 Remote Similarity NPD2180 Approved
0.6048 Remote Similarity NPD1431 Approved
0.6048 Remote Similarity NPD1430 Approved
0.6023 Remote Similarity NPD2604 Approved
0.602 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6012 Remote Similarity NPD9183 Clinical (unspecified phase)
0.6 Remote Similarity NPD9133 Approved
0.6 Remote Similarity NPD8119 Discontinued
0.6 Remote Similarity NPD9628 Approved
0.5988 Remote Similarity NPD875 Clinical (unspecified phase)
0.5974 Remote Similarity NPD1368 Approved
0.5969 Remote Similarity NPD7138 Phase 2
0.5943 Remote Similarity NPD1731 Clinical (unspecified phase)
0.5933 Remote Similarity NPD8105 Discontinued
0.5931 Remote Similarity NPD7465 Suspended
0.593 Remote Similarity NPD8629 Discontinued
0.5915 Remote Similarity NPD8075 Discontinued
0.5882 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5872 Remote Similarity NPD7531 Clinical (unspecified phase)
0.5855 Remote Similarity NPD9412 Discontinued
0.5854 Remote Similarity NPD8261 Discontinued
0.5843 Remote Similarity NPD1120 Approved
0.5843 Remote Similarity NPD1121 Approved
0.5833 Remote Similarity NPD5683 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7981 Discontinued
0.5833 Remote Similarity NPD5684 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5682 Phase 3
0.5784 Remote Similarity NPD7834 Approved
0.5756 Remote Similarity NPD9627 Approved
0.5724 Remote Similarity NPD613 Phase 2
0.5682 Remote Similarity NPD3708 Phase 2
0.5679 Remote Similarity NPD4812 Phase 1
0.5667 Remote Similarity NPD2646 Discontinued
0.5635 Remote Similarity NPD8030 Approved
0.5629 Remote Similarity NPD9196 Phase 2
0.5629 Remote Similarity NPD9345 Clinical (unspecified phase)
0.5628 Remote Similarity NPD8113 Phase 2
0.5618 Remote Similarity NPD536 Clinical (unspecified phase)
0.5613 Remote Similarity NPD7980 Clinical (unspecified phase)
0.561 Remote Similarity NPD1356 Approved
0.561 Remote Similarity NPD1355 Clinical (unspecified phase)
0.561 Remote Similarity NPD1354 Approved
0.5608 Remote Similarity NPD3108 Clinical (unspecified phase)
0.5607 Remote Similarity NPD566 Approved
0.5607 Remote Similarity NPD568 Approved
0.5607 Remote Similarity NPD567 Approved

Structure

External Identifiers

PubChem CID   44558933
ChEMBL   CHEMBL448094
ZINC  

Physicochemical Properties

Molecular Weight:  919.51
ALogP:  -5.2625
MLogP:  3.55
XLogP:  2.243
# Rotatable Bonds:  40
Polar Surface Area:  391.5
# H-Bond Aceptor:  23
# H-Bond Donor:  13
# Rings:  2
# Heavy Atoms:  65

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