Natural Product: NPC475340

Natural Product ID:  NPC475340
Common Name:   2-Amino-3-((6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(4-Aminobutylamino)Propylamino)-7-Hydroxy-10,13-Dimethyl-Hexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-2-Methyl-3-Oxoheptylthio)Propanoic Acid
IUPAC Name:   2-amino-3-[(6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid
Synonyms:  
Molecular Formula:   C37H68N4O4S
Standard InCHIKey:  HBOQOYRDTBMRAJ-UDOOUEJRSA-N
Standard InCHI:  InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)/t24-,25?,26-,27+,28-,29+,30+,31?,33-,34+,36+,37-/m1/s1
Canonical SMILES:  NCCCCNCCCN[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)C(CSCC(C(=O)O)N)C)C)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
NPO26191 Squalus acanthias Species Squalidae Eukaryota PMID[10843574]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 128 ug/ml PubChem BioAssay data set
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 8 ug/ml PubChem BioAssay data set
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 256 ug/ml PubChem BioAssay data set
NPT19 Organism Escherichia coli Escherichia coli MIC = 256 ug/ml PubChem BioAssay data set

  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 NPC475340 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
0.8333 Intermediate Similarity NPC473994
0.7857 Intermediate Similarity NPC252564
0.7815 Intermediate Similarity NPC124358
0.7768 Intermediate Similarity NPC473537
0.7699 Intermediate Similarity NPC475249
0.7632 Intermediate Similarity NPC201712
0.7565 Intermediate Similarity NPC475518
0.7434 Intermediate Similarity NPC174117
0.693 Remote Similarity NPC312637
0.6718 Remote Similarity NPC470594
0.6718 Remote Similarity NPC470593
0.6696 Remote Similarity NPC135005
0.6694 Remote Similarity NPC476756
0.6694 Remote Similarity NPC244982
0.6667 Remote Similarity NPC220111
0.6639 Remote Similarity NPC470592
0.6583 Remote Similarity NPC292819
0.6538 Remote Similarity NPC476955
0.6522 Remote Similarity NPC21035
0.6489 Remote Similarity NPC39485
0.6489 Remote Similarity NPC221196
0.6484 Remote Similarity NPC66862
0.6422 Remote Similarity NPC4209
0.6406 Remote Similarity NPC72753
0.6404 Remote Similarity NPC175419
0.6396 Remote Similarity NPC320144
0.6364 Remote Similarity NPC207010
0.6364 Remote Similarity NPC317913
0.633 Remote Similarity NPC212733
0.6316 Remote Similarity NPC323180
0.6306 Remote Similarity NPC171426
0.6306 Remote Similarity NPC80089
0.6306 Remote Similarity NPC224802
0.6306 Remote Similarity NPC185465
0.6306 Remote Similarity NPC324700
0.6306 Remote Similarity NPC34046
0.6293 Remote Similarity NPC321340
0.6293 Remote Similarity NPC171698
0.6293 Remote Similarity NPC119633
0.6293 Remote Similarity NPC270957
0.6283 Remote Similarity NPC109533
0.6281 Remote Similarity NPC155985
0.627 Remote Similarity NPC475239
0.626 Remote Similarity NPC28224
0.6259 Remote Similarity NPC212106
0.625 Remote Similarity NPC201276
0.625 Remote Similarity NPC80891
0.624 Remote Similarity NPC476755
0.6239 Remote Similarity NPC280026
0.6239 Remote Similarity NPC167702
0.6231 Remote Similarity NPC246399
0.6231 Remote Similarity NPC474459
0.6231 Remote Similarity NPC34977
0.6228 Remote Similarity NPC289486
0.6228 Remote Similarity NPC61107
0.6228 Remote Similarity NPC30583
0.622 Remote Similarity NPC195841
0.622 Remote Similarity NPC233256
0.6216 Remote Similarity NPC143133
0.6216 Remote Similarity NPC298168
0.6195 Remote Similarity NPC261616
0.6183 Remote Similarity NPC474452
0.6161 Remote Similarity NPC329117
0.6154 Remote Similarity NPC323958
0.6154 Remote Similarity NPC472313
0.6148 Remote Similarity NPC35037
0.6147 Remote Similarity NPC232112
0.6142 Remote Similarity NPC470596
0.614 Remote Similarity NPC12933
0.6121 Remote Similarity NPC471044
0.6121 Remote Similarity NPC319909
0.6121 Remote Similarity NPC473336
0.6107 Remote Similarity NPC79238
0.6087 Remote Similarity NPC121121
0.6063 Remote Similarity NPC98765
0.6056 Remote Similarity NPC478139
0.6055 Remote Similarity NPC151018
0.6055 Remote Similarity NPC58057
0.6055 Remote Similarity NPC156277
0.6055 Remote Similarity NPC320549
0.6055 Remote Similarity NPC110615
0.6047 Remote Similarity NPC8009
0.6047 Remote Similarity NPC83047
0.6047 Remote Similarity NPC267217
0.6047 Remote Similarity NPC48127
0.6045 Remote Similarity NPC165396
0.6045 Remote Similarity NPC476502
0.6036 Remote Similarity NPC97534
0.6036 Remote Similarity NPC195155
0.6036 Remote Similarity NPC174964
0.6036 Remote Similarity NPC273366
0.6 Remote Similarity NPC58631
0.6 Remote Similarity NPC237286
0.6 Remote Similarity NPC470595
0.6 Remote Similarity NPC323156
0.5986 Remote Similarity NPC309249
0.5982 Remote Similarity NPC472486
0.5982 Remote Similarity NPC5767
0.5982 Remote Similarity NPC475742
0.5982 Remote Similarity NPC472487
0.5972 Remote Similarity NPC262050
0.5971 Remote Similarity NPC473477
0.5969 Remote Similarity NPC36497
0.5966 Remote Similarity NPC252714
0.5946 Remote Similarity NPC254340
0.5929 Remote Similarity NPC23884
0.5929 Remote Similarity NPC475031
0.5929 Remote Similarity NPC221420
0.5917 Remote Similarity NPC474719
0.5917 Remote Similarity NPC283751
0.5915 Remote Similarity NPC476497
0.5913 Remote Similarity NPC477851
0.5909 Remote Similarity NPC139778
0.5909 Remote Similarity NPC89310
0.5893 Remote Similarity NPC125767
0.5893 Remote Similarity NPC21220
0.5893 Remote Similarity NPC472311
0.5882 Remote Similarity NPC472272
0.5882 Remote Similarity NPC302111
0.5882 Remote Similarity NPC2783
0.5882 Remote Similarity NPC28542
0.5878 Remote Similarity NPC159367
0.5872 Remote Similarity NPC476734
0.5872 Remote Similarity NPC213178
0.5872 Remote Similarity NPC319671
0.5872 Remote Similarity NPC131892
0.5872 Remote Similarity NPC469941
0.5872 Remote Similarity NPC327728
0.5872 Remote Similarity NPC252032
0.5872 Remote Similarity NPC6120
0.5862 Remote Similarity NPC469745
0.5845 Remote Similarity NPC317654
0.5845 Remote Similarity NPC96010
0.5845 Remote Similarity NPC476501
0.584 Remote Similarity NPC476903
0.5833 Remote Similarity NPC269360
0.5833 Remote Similarity NPC33768
0.5833 Remote Similarity NPC264005
0.5833 Remote Similarity NPC320478
0.5827 Remote Similarity NPC238323
0.5827 Remote Similarity NPC239768
0.5827 Remote Similarity NPC128698
0.582 Remote Similarity NPC133995
0.582 Remote Similarity NPC247891
0.582 Remote Similarity NPC159390
0.5818 Remote Similarity NPC477929
0.5809 Remote Similarity NPC470538
0.5804 Remote Similarity NPC477930
0.5798 Remote Similarity NPC294438
0.5798 Remote Similarity NPC34811
0.5798 Remote Similarity NPC264317
0.5794 Remote Similarity NPC474164
0.5793 Remote Similarity NPC473040
0.5789 Remote Similarity NPC471151
0.5789 Remote Similarity NPC477918
0.5789 Remote Similarity NPC477919
0.5789 Remote Similarity NPC180199
0.5785 Remote Similarity NPC4309
0.5785 Remote Similarity NPC16377
0.5776 Remote Similarity NPC470609
0.5772 Remote Similarity NPC52756
0.5766 Remote Similarity NPC469940
0.5763 Remote Similarity NPC327451
0.576 Remote Similarity NPC470031
0.5752 Remote Similarity NPC159789
0.575 Remote Similarity NPC12774
0.5743 Remote Similarity NPC474210
0.5739 Remote Similarity NPC472608
0.5739 Remote Similarity NPC476732
0.5739 Remote Similarity NPC31031
0.5739 Remote Similarity NPC243594
0.5739 Remote Similarity NPC199965
0.5739 Remote Similarity NPC26029
0.5738 Remote Similarity NPC271974
0.5738 Remote Similarity NPC213832
0.5738 Remote Similarity NPC56962
0.5738 Remote Similarity NPC247312
0.5738 Remote Similarity NPC24705
0.5738 Remote Similarity NPC57954
0.5738 Remote Similarity NPC220498
0.5736 Remote Similarity NPC287638
0.5736 Remote Similarity NPC233274
0.5736 Remote Similarity NPC194750
0.5736 Remote Similarity NPC176012
0.5735 Remote Similarity NPC470540
0.5735 Remote Similarity NPC135431
0.5734 Remote Similarity NPC470537
0.5727 Remote Similarity NPC196197
0.5726 Remote Similarity NPC476189
0.5726 Remote Similarity NPC471902
0.5726 Remote Similarity NPC224060
0.5726 Remote Similarity NPC473690
0.5726 Remote Similarity NPC287118
0.5726 Remote Similarity NPC244356
0.5725 Remote Similarity NPC86906
0.5714 Remote Similarity NPC50438
0.5714 Remote Similarity NPC289140
0.5714 Remote Similarity NPC476504
0.5714 Remote Similarity NPC310766
0.5714 Remote Similarity NPC242692

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475340 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
0.7857 Intermediate Similarity NPD8088 Phase 1
0.7768 Intermediate Similarity NPD7920 Phase 3
0.7768 Intermediate Similarity NPD7919 Phase 3
0.7328 Intermediate Similarity NPD8418 Phase 2
0.7317 Intermediate Similarity NPD8298 Phase 2
0.6889 Remote Similarity NPD7751 Phase 1
0.6846 Remote Similarity NPD7147 Phase 3
0.6846 Remote Similarity NPD7148 Clinical (unspecified phase)
0.6748 Remote Similarity NPD6920 Discontinued
0.656 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6515 Remote Similarity NPD7519 Approved
0.6515 Remote Similarity NPD7518 Approved
0.6515 Remote Similarity NPD7517 Approved
0.6508 Remote Similarity NPD6415 Discontinued
0.648 Remote Similarity NPD8040 Discontinued
0.6435 Remote Similarity NPD8308 Discontinued
0.6422 Remote Similarity NPD6117 Approved
0.6364 Remote Similarity NPD6116 Phase 1
0.632 Remote Similarity NPD7911 Approved
0.632 Remote Similarity NPD7912 Approved
0.632 Remote Similarity NPD7987 Approved
0.632 Remote Similarity NPD7986 Approved
0.6306 Remote Similarity NPD6114 Approved
0.6306 Remote Similarity NPD6697 Approved
0.6306 Remote Similarity NPD6115 Approved
0.6306 Remote Similarity NPD6118 Approved
0.6299 Remote Similarity NPD7989 Approved
0.6299 Remote Similarity NPD7990 Approved
0.6288 Remote Similarity NPD7754 Approved
0.6288 Remote Similarity NPD7755 Approved
0.6239 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6172 Remote Similarity NPD8175 Discontinued
0.6061 Remote Similarity NPD8078 Approved
0.6061 Remote Similarity NPD8077 Approved
0.6055 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6055 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6045 Remote Similarity NPD6940 Discontinued
0.6018 Remote Similarity NPD5364 Discontinued
0.5887 Remote Similarity NPD8041 Phase 2
0.5877 Remote Similarity NPD617 Approved
0.5872 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5872 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5833 Remote Similarity NPD621 Discontinued
0.582 Remote Similarity NPD6701 Clinical (unspecified phase)
0.582 Remote Similarity NPD6700 Approved
0.5798 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5794 Remote Similarity NPD3713 Approved
0.5794 Remote Similarity NPD3715 Approved
0.5794 Remote Similarity NPD3714 Approved
0.5772 Remote Similarity NPD6703 Approved
0.5772 Remote Similarity NPD6702 Approved
0.5766 Remote Similarity NPD6081 Approved
0.5752 Remote Similarity NPD3703 Phase 2
0.5735 Remote Similarity NPD7915 Approved
0.5735 Remote Similarity NPD7916 Approved
0.5714 Remote Similarity NPD6908 Approved
0.5714 Remote Similarity NPD6909 Approved
0.5691 Remote Similarity NPD2682 Approved
0.5682 Remote Similarity NPD1828 Approved
0.5682 Remote Similarity NPD1829 Clinical (unspecified phase)
0.5682 Remote Similarity NPD1827 Clinical (unspecified phase)
0.5676 Remote Similarity NPD4244 Approved
0.5676 Remote Similarity NPD4789 Approved
0.5676 Remote Similarity NPD4245 Approved
0.5652 Remote Similarity NPD8143 Approved
0.5652 Remote Similarity NPD8144 Approved
0.5645 Remote Similarity NPD8034 Phase 2
0.5645 Remote Similarity NPD8035 Phase 2
0.5636 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5636 Remote Similarity NPD5360 Phase 3
0.5625 Remote Similarity NPD3104 Approved
0.5625 Remote Similarity NPD3101 Approved
0.5625 Remote Similarity NPD3103 Approved
0.5625 Remote Similarity NPD3102 Approved
0.5603 Remote Similarity NPD4776 Phase 2
0.5603 Remote Similarity NPD4777 Suspended

Structure

External Identifiers

PubChem CID   10770682
ChEMBL   CHEMBL503780
ZINC  

Physicochemical Properties

Molecular Weight:  664.50
ALogP:  -2.1035
MLogP:  4.54
XLogP:  4.315
# Rotatable Bonds:  27
Polar Surface Area:  176
# H-Bond Aceptor:  8
# H-Bond Donor:  6
# Rings:  4
# Heavy Atoms:  46

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