Natural Product: NPC477386

Natural Product ID:  NPC477386
Common Name:   n.a.
IUPAC Name:   (E)-31-[6-[6-[6-[(3E,14E,16E)-17-chloro-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol
Synonyms:  
Molecular Formula:   C68H123ClO24
Standard InCHIKey:  RXBCYWZWCKIJBH-DBBKABBASA-N
Standard InCHI:  InChI=1S/C68H123ClO24/c1-40(22-18-30-48(75)60(85)58(83)41(2)31-33-50(77)57(82)43(4)36-46(73)27-20-25-44(71)23-19-24-45(72)26-21-28-47(74)39-70)56(81)52(79)37-55-64(89)65(90)66(91)67(92-55)51(78)34-32-42(3)59(84)63(88)54-38-53(80)62(87)68(93-54)61(86)49(76)29-16-14-12-10-8-6-5-7-9-11-13-15-17-35-69/h13,15-17,21,26,29,35,40-41,43-68,70-91H,3,5-12,14,18-20,22-25,27-28,30-34,36-39H2,1-2,4H3/b15-13+,26-21+,29-16+,35-17+
Canonical SMILES:  Cl/C=C/C=C/CCCCCCCCC/C=C/C(C(C1OC(CC(C1O)O)C(C(C(=C)CCC(C1OC(CC(C(C(CCCC(C(C(C(CCC(C(C(CC(CCCC(CCCC(/C=C/CC(CO)O)O)O)O)C)O)O)C)O)O)O)C)O)O)C(C(C1O)O)O)O)O)O)O)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
NPO26756 Karlodinium veneficum Species Kareniaceae Eukaryota Delaware Inland Bays, USA PMID[20795740]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified EC50 = 110 nM 20795740

  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 NPC477386 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
1.0 High Similarity NPC477388
0.9383 High Similarity NPC477390
0.9383 High Similarity NPC477385
0.8941 High Similarity NPC477387
0.8941 High Similarity NPC477389
0.7812 Intermediate Similarity NPC475332
0.7551 Intermediate Similarity NPC475653
0.7471 Intermediate Similarity NPC476703
0.7449 Intermediate Similarity NPC120299
0.7396 Intermediate Similarity NPC109406
0.7386 Intermediate Similarity NPC477089
0.7368 Intermediate Similarity NPC191323
0.7356 Intermediate Similarity NPC170148
0.7347 Intermediate Similarity NPC255410
0.7327 Intermediate Similarity NPC473596
0.732 Intermediate Similarity NPC472198
0.7312 Intermediate Similarity NPC311163
0.7303 Intermediate Similarity NPC476701
0.73 Intermediate Similarity NPC269713
0.7292 Intermediate Similarity NPC206679
0.7292 Intermediate Similarity NPC476075
0.7292 Intermediate Similarity NPC471324
0.7292 Intermediate Similarity NPC476084
0.7292 Intermediate Similarity NPC114172
0.7282 Intermediate Similarity NPC315070
0.7263 Intermediate Similarity NPC49783
0.7262 Intermediate Similarity NPC239373
0.7262 Intermediate Similarity NPC329989
0.7245 Intermediate Similarity NPC300710
0.7234 Intermediate Similarity NPC199382
0.7229 Intermediate Similarity NPC73603
0.7228 Intermediate Similarity NPC475655
0.7228 Intermediate Similarity NPC154132
0.7228 Intermediate Similarity NPC57586
0.7228 Intermediate Similarity NPC2313
0.7228 Intermediate Similarity NPC471637
0.7228 Intermediate Similarity NPC475157
0.7216 Intermediate Similarity NPC159092
0.7204 Intermediate Similarity NPC298595
0.7191 Intermediate Similarity NPC475980
0.7191 Intermediate Similarity NPC68119
0.7191 Intermediate Similarity NPC13823
0.7188 Intermediate Similarity NPC3952
0.7188 Intermediate Similarity NPC177668
0.7188 Intermediate Similarity NPC313670
0.7172 Intermediate Similarity NPC288350
0.7172 Intermediate Similarity NPC173329
0.7159 Intermediate Similarity NPC236228
0.7159 Intermediate Similarity NPC256720
0.7158 Intermediate Similarity NPC231784
0.7158 Intermediate Similarity NPC248312
0.7143 Intermediate Similarity NPC474894
0.7143 Intermediate Similarity NPC315731
0.7143 Intermediate Similarity NPC159698
0.7129 Intermediate Similarity NPC64348
0.7126 Intermediate Similarity NPC190859
0.7126 Intermediate Similarity NPC24590
0.7113 Intermediate Similarity NPC472197
0.7113 Intermediate Similarity NPC472199
0.7087 Intermediate Similarity NPC197736
0.7083 Intermediate Similarity NPC115607
0.7083 Intermediate Similarity NPC133450
0.7083 Intermediate Similarity NPC128066
0.7059 Intermediate Similarity NPC74722
0.7059 Intermediate Similarity NPC304690
0.7053 Intermediate Similarity NPC86005
0.7053 Intermediate Similarity NPC316138
0.7053 Intermediate Similarity NPC313658
0.7041 Intermediate Similarity NPC472195
0.7041 Intermediate Similarity NPC472196
0.7041 Intermediate Similarity NPC238090
0.7024 Intermediate Similarity NPC163290
0.7021 Intermediate Similarity NPC471494
0.7011 Intermediate Similarity NPC476709
0.701 Intermediate Similarity NPC477866
0.701 Intermediate Similarity NPC477865
0.7 Intermediate Similarity NPC181838
0.7 Intermediate Similarity NPC57664
0.7 Intermediate Similarity NPC137345
0.6989 Remote Similarity NPC320548
0.697 Remote Similarity NPC256368
0.6957 Remote Similarity NPC184208
0.6957 Remote Similarity NPC8538
0.6947 Remote Similarity NPC281316
0.6947 Remote Similarity NPC247826
0.6941 Remote Similarity NPC305698
0.6939 Remote Similarity NPC302584
0.6932 Remote Similarity NPC471525
0.6931 Remote Similarity NPC240372
0.6923 Remote Similarity NPC471537
0.6916 Remote Similarity NPC133625
0.6915 Remote Similarity NPC83702
0.6907 Remote Similarity NPC97103
0.6907 Remote Similarity NPC299527
0.6905 Remote Similarity NPC311736
0.6905 Remote Similarity NPC267027
0.6889 Remote Similarity NPC40049
0.6887 Remote Similarity NPC257964
0.6882 Remote Similarity NPC20072
0.6875 Remote Similarity NPC477959
0.6875 Remote Similarity NPC93688
0.6875 Remote Similarity NPC109603
0.6869 Remote Similarity NPC478036
0.6869 Remote Similarity NPC478037
0.6863 Remote Similarity NPC65700
0.6863 Remote Similarity NPC203627
0.686 Remote Similarity NPC16964
0.686 Remote Similarity NPC472947
0.6857 Remote Similarity NPC54521
0.6857 Remote Similarity NPC57065
0.6857 Remote Similarity NPC470768
0.6857 Remote Similarity NPC109792
0.6848 Remote Similarity NPC100697
0.6832 Remote Similarity NPC90583
0.6824 Remote Similarity NPC82337
0.6824 Remote Similarity NPC259299
0.6822 Remote Similarity NPC126147
0.6822 Remote Similarity NPC193765
0.6818 Remote Similarity NPC55652
0.6809 Remote Similarity NPC44261
0.68 Remote Similarity NPC469491
0.6796 Remote Similarity NPC469942
0.6792 Remote Similarity NPC470763
0.6792 Remote Similarity NPC470767
0.6792 Remote Similarity NPC476740
0.6792 Remote Similarity NPC476738
0.679 Remote Similarity NPC122239
0.6786 Remote Similarity NPC308844
0.6778 Remote Similarity NPC469880
0.6774 Remote Similarity NPC320525
0.6771 Remote Similarity NPC61527
0.6771 Remote Similarity NPC472379
0.6771 Remote Similarity NPC255143
0.6768 Remote Similarity NPC471453
0.6762 Remote Similarity NPC473129
0.6762 Remote Similarity NPC99627
0.6762 Remote Similarity NPC162354
0.6739 Remote Similarity NPC477088
0.6739 Remote Similarity NPC233295
0.6739 Remote Similarity NPC86971
0.6735 Remote Similarity NPC309310
0.6733 Remote Similarity NPC476894
0.6731 Remote Similarity NPC470434
0.6731 Remote Similarity NPC169365
0.6731 Remote Similarity NPC267510
0.6731 Remote Similarity NPC197447
0.6729 Remote Similarity NPC469959
0.6729 Remote Similarity NPC472263
0.6729 Remote Similarity NPC108682
0.6729 Remote Similarity NPC469957
0.6701 Remote Similarity NPC125142
0.67 Remote Similarity NPC67398
0.67 Remote Similarity NPC91654
0.67 Remote Similarity NPC310013
0.67 Remote Similarity NPC119379
0.67 Remote Similarity NPC320089
0.67 Remote Similarity NPC320552
0.67 Remote Similarity NPC474792
0.6699 Remote Similarity NPC261377
0.6699 Remote Similarity NPC476895
0.6699 Remote Similarity NPC187761
0.6699 Remote Similarity NPC83895
0.6699 Remote Similarity NPC308567
0.6699 Remote Similarity NPC255592
0.6698 Remote Similarity NPC230948
0.6698 Remote Similarity NPC473734
0.6698 Remote Similarity NPC75608
0.6667 Remote Similarity NPC98457
0.6667 Remote Similarity NPC470571
0.6667 Remote Similarity NPC195645
0.6667 Remote Similarity NPC313179
0.6667 Remote Similarity NPC165332
0.6667 Remote Similarity NPC96362
0.6667 Remote Similarity NPC180722
0.6667 Remote Similarity NPC290731
0.6667 Remote Similarity NPC288970
0.6667 Remote Similarity NPC324772
0.6667 Remote Similarity NPC473807
0.6667 Remote Similarity NPC272015
0.6667 Remote Similarity NPC307642
0.6667 Remote Similarity NPC470147
0.6667 Remote Similarity NPC472896
0.6667 Remote Similarity NPC210717
0.6667 Remote Similarity NPC475503
0.6667 Remote Similarity NPC69383
0.6667 Remote Similarity NPC327253
0.6667 Remote Similarity NPC171148
0.6667 Remote Similarity NPC103165
0.6667 Remote Similarity NPC472897
0.6667 Remote Similarity NPC472995
0.6667 Remote Similarity NPC226848
0.6667 Remote Similarity NPC133226
0.6667 Remote Similarity NPC227583
0.6667 Remote Similarity NPC474592
0.6667 Remote Similarity NPC12696
0.6667 Remote Similarity NPC12103
0.6667 Remote Similarity NPC242233
0.6636 Remote Similarity NPC93026
0.6636 Remote Similarity NPC29389
0.6636 Remote Similarity NPC472899

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477386 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
0.7368 Intermediate Similarity NPD7838 Discovery
0.7292 Intermediate Similarity NPD7983 Approved
0.7234 Intermediate Similarity NPD7524 Approved
0.72 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.6989 Remote Similarity NPD6695 Phase 3
0.6875 Remote Similarity NPD7750 Discontinued
0.6837 Remote Similarity NPD46 Approved
0.6837 Remote Similarity NPD6698 Approved
0.6739 Remote Similarity NPD6929 Approved
0.67 Remote Similarity NPD5778 Approved
0.67 Remote Similarity NPD5779 Approved
0.6667 Remote Similarity NPD6931 Approved
0.6667 Remote Similarity NPD7514 Phase 3
0.6667 Remote Similarity NPD6930 Phase 2
0.6667 Remote Similarity NPD7839 Suspended
0.6667 Remote Similarity NPD8264 Approved
0.6667 Remote Similarity NPD7332 Phase 2
0.6636 Remote Similarity NPD8413 Clinical (unspecified phase)
0.663 Remote Similarity NPD7145 Approved
0.6596 Remote Similarity NPD6902 Approved
0.6522 Remote Similarity NPD6925 Approved
0.6522 Remote Similarity NPD5776 Phase 2
0.6436 Remote Similarity NPD7087 Discontinued
0.6436 Remote Similarity NPD7637 Suspended
0.6415 Remote Similarity NPD5344 Discontinued
0.6413 Remote Similarity NPD6933 Approved
0.6346 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6344 Remote Similarity NPD6932 Approved
0.6327 Remote Similarity NPD6893 Approved
0.6321 Remote Similarity NPD6648 Approved
0.6277 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6271 Remote Similarity NPD8513 Phase 3
0.6271 Remote Similarity NPD8517 Approved
0.6271 Remote Similarity NPD8515 Approved
0.6271 Remote Similarity NPD8516 Approved
0.6264 Remote Similarity NPD4732 Discontinued
0.625 Remote Similarity NPD6898 Phase 1
0.6238 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6238 Remote Similarity NPD6101 Approved
0.6196 Remote Similarity NPD6924 Approved
0.6196 Remote Similarity NPD6926 Approved
0.6182 Remote Similarity NPD6640 Phase 3
0.6146 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6122 Remote Similarity NPD7154 Phase 3
0.6117 Remote Similarity NPD6411 Approved
0.6116 Remote Similarity NPD8342 Approved
0.6116 Remote Similarity NPD8340 Approved
0.6116 Remote Similarity NPD8299 Approved
0.6116 Remote Similarity NPD8341 Approved
0.6071 Remote Similarity NPD6686 Approved
0.6047 Remote Similarity NPD368 Approved
0.6044 Remote Similarity NPD7143 Approved
0.6044 Remote Similarity NPD7144 Approved
0.6042 Remote Similarity NPD6683 Phase 2
0.604 Remote Similarity NPD4250 Approved
0.604 Remote Similarity NPD4251 Approved
0.6019 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7136 Phase 2
0.6016 Remote Similarity NPD8448 Approved
0.6016 Remote Similarity NPD8074 Phase 3
0.5979 Remote Similarity NPD7509 Discontinued
0.5979 Remote Similarity NPD4821 Approved
0.5979 Remote Similarity NPD4820 Approved
0.5979 Remote Similarity NPD4822 Approved
0.5979 Remote Similarity NPD4819 Approved
0.5978 Remote Similarity NPD7150 Approved
0.5978 Remote Similarity NPD7151 Approved
0.5978 Remote Similarity NPD7152 Approved
0.5941 Remote Similarity NPD4249 Approved
0.5938 Remote Similarity NPD4268 Approved
0.5938 Remote Similarity NPD4271 Approved
0.5935 Remote Similarity NPD8451 Approved
0.5935 Remote Similarity NPD8273 Phase 1
0.5934 Remote Similarity NPD6922 Approved
0.5934 Remote Similarity NPD6923 Approved
0.5932 Remote Similarity NPD7505 Discontinued
0.5926 Remote Similarity NPD4225 Approved
0.5909 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5904 Remote Similarity NPD342 Phase 1
0.5902 Remote Similarity NPD7830 Approved
0.5902 Remote Similarity NPD7829 Approved
0.5868 Remote Similarity NPD8444 Approved
0.5868 Remote Similarity NPD8033 Approved
0.5868 Remote Similarity NPD7503 Approved
0.5841 Remote Similarity NPD7899 Clinical (unspecified phase)
0.58 Remote Similarity NPD6110 Phase 1
0.58 Remote Similarity NPD5362 Discontinued
0.5785 Remote Similarity NPD8377 Approved
0.5785 Remote Similarity NPD8294 Approved
0.5748 Remote Similarity NPD8391 Approved
0.5748 Remote Similarity NPD8392 Approved
0.5748 Remote Similarity NPD8390 Approved
0.5743 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5738 Remote Similarity NPD8380 Approved
0.5738 Remote Similarity NPD8296 Approved
0.5738 Remote Similarity NPD8379 Approved
0.5738 Remote Similarity NPD8335 Approved
0.5738 Remote Similarity NPD8378 Approved
0.5728 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3168 Discontinued
0.5714 Remote Similarity NPD7645 Phase 2
0.5702 Remote Similarity NPD6412 Phase 2
0.5701 Remote Similarity NPD5282 Discontinued
0.569 Remote Similarity NPD6371 Approved
0.5657 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5657 Remote Similarity NPD7525 Registered
0.5647 Remote Similarity NPD4219 Approved
0.5644 Remote Similarity NPD5332 Approved
0.5644 Remote Similarity NPD5331 Approved
0.5625 Remote Similarity NPD7339 Approved
0.5625 Remote Similarity NPD6942 Approved
0.562 Remote Similarity NPD7327 Approved
0.562 Remote Similarity NPD7641 Discontinued
0.562 Remote Similarity NPD7328 Approved
0.56 Remote Similarity NPD4790 Discontinued

Structure

External Identifiers

PubChem CID   46919394
ChEMBL   CHEMBL1215983
ZINC  

Physicochemical Properties

Molecular Weight:  1358.81
ALogP:  -12.4814
MLogP:  6.19
XLogP:  2.597
# Rotatable Bonds:  77
Polar Surface Area:  463.52
# H-Bond Aceptor:  24
# H-Bond Donor:  22
# Rings:  2
# Heavy Atoms:  93

Download Data

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Similar NPs/Drugs