Natural Product: NPC471377

Natural Product ID:  NPC471377
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C26H41ClO10
Standard InCHIKey:  NXDBLMKPWYADDE-OWBKQTRUSA-N
Standard InCHI:  InChI=1S/C26H41ClO10/c1-12(2)18-19-20(26(33,11-27)23(35-14(4)29)21(18)34-13(3)28)16-10-24(6,32)17(31)8-9-25(7,22(19)36-16)37-15(5)30/h12,16-23,31-33H,8-11H2,1-7H3/t16-,17-,18-,19-,20-,21+,22-,23+,24+,25-,26-/m1/s1
Canonical SMILES:  ClC[C@]1(O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@](C)(CC[C@H]([C@@](C1)(C)O)O)OC(=O)C)C(C)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
NPO16055 Klyxum molle Species Alcyoniidae Eukaryota PMID[24020806]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 10000 nM 22276679
NPT2 Others Unspecified Inhibition = 7.3 % 19620329
NPT2 Others Unspecified IC50 > 10000 nM 25136754
NPT2 Others Unspecified Inhibition = 5.02 % 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 NPC471377 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
0.9877 High Similarity NPC279260
0.9877 High Similarity NPC246347
0.9753 High Similarity NPC93616
0.8889 High Similarity NPC43463
0.8795 High Similarity NPC211049
0.8675 High Similarity NPC186594
0.8642 High Similarity NPC136424
0.8571 High Similarity NPC119922
0.8571 High Similarity NPC116320
0.8471 Intermediate Similarity NPC216800
0.8434 Intermediate Similarity NPC252483
0.8434 Intermediate Similarity NPC191345
0.8313 Intermediate Similarity NPC476719
0.8256 Intermediate Similarity NPC470155
0.8256 Intermediate Similarity NPC477447
0.8256 Intermediate Similarity NPC477446
0.814 Intermediate Similarity NPC470156
0.814 Intermediate Similarity NPC470154
0.809 Intermediate Similarity NPC228593
0.809 Intermediate Similarity NPC235196
0.7831 Intermediate Similarity NPC476718
0.7816 Intermediate Similarity NPC472951
0.7816 Intermediate Similarity NPC472943
0.7778 Intermediate Similarity NPC476715
0.7742 Intermediate Similarity NPC470262
0.7717 Intermediate Similarity NPC470260
0.7717 Intermediate Similarity NPC75443
0.766 Intermediate Similarity NPC91251
0.766 Intermediate Similarity NPC41838
0.7609 Intermediate Similarity NPC213658
0.7609 Intermediate Similarity NPC110365
0.7609 Intermediate Similarity NPC62202
0.7609 Intermediate Similarity NPC44538
0.7609 Intermediate Similarity NPC45833
0.7553 Intermediate Similarity NPC471378
0.7553 Intermediate Similarity NPC312471
0.75 Intermediate Similarity NPC475684
0.75 Intermediate Similarity NPC155531
0.75 Intermediate Similarity NPC215968
0.75 Intermediate Similarity NPC477283
0.7474 Intermediate Similarity NPC122057
0.7473 Intermediate Similarity NPC18953
0.7447 Intermediate Similarity NPC161560
0.7447 Intermediate Similarity NPC291875
0.7444 Intermediate Similarity NPC60018
0.7444 Intermediate Similarity NPC202688
0.7444 Intermediate Similarity NPC154043
0.7412 Intermediate Similarity NPC123122
0.7396 Intermediate Similarity NPC475307
0.7391 Intermediate Similarity NPC471379
0.7391 Intermediate Similarity NPC266651
0.7391 Intermediate Similarity NPC196911
0.734 Intermediate Similarity NPC92370
0.734 Intermediate Similarity NPC476435
0.734 Intermediate Similarity NPC476724
0.734 Intermediate Similarity NPC476723
0.734 Intermediate Similarity NPC470872
0.7333 Intermediate Similarity NPC156248
0.7333 Intermediate Similarity NPC118116
0.7333 Intermediate Similarity NPC11491
0.7333 Intermediate Similarity NPC140409
0.7326 Intermediate Similarity NPC470151
0.7312 Intermediate Similarity NPC471410
0.7312 Intermediate Similarity NPC471411
0.7292 Intermediate Similarity NPC312805
0.7264 Intermediate Similarity NPC170294
0.7241 Intermediate Similarity NPC472952
0.7241 Intermediate Similarity NPC472950
0.7234 Intermediate Similarity NPC5943
0.7188 Intermediate Similarity NPC470114
0.7174 Intermediate Similarity NPC5958
0.7174 Intermediate Similarity NPC69953
0.7174 Intermediate Similarity NPC111582
0.7174 Intermediate Similarity NPC477285
0.7174 Intermediate Similarity NPC239308
0.7158 Intermediate Similarity NPC476379
0.7143 Intermediate Similarity NPC128210
0.713 Intermediate Similarity NPC89018
0.7129 Intermediate Similarity NPC272223
0.7128 Intermediate Similarity NPC476717
0.7128 Intermediate Similarity NPC131365
0.7113 Intermediate Similarity NPC473066
0.7065 Intermediate Similarity NPC286719
0.7065 Intermediate Similarity NPC477286
0.7065 Intermediate Similarity NPC477284
0.7064 Intermediate Similarity NPC226608
0.7064 Intermediate Similarity NPC88867
0.7041 Intermediate Similarity NPC256104
0.7041 Intermediate Similarity NPC182740
0.7041 Intermediate Similarity NPC211845
0.7041 Intermediate Similarity NPC122083
0.7033 Intermediate Similarity NPC474714
0.7033 Intermediate Similarity NPC186588
0.703 Intermediate Similarity NPC152480
0.7021 Intermediate Similarity NPC476725
0.7021 Intermediate Similarity NPC477445
0.7021 Intermediate Similarity NPC235402
0.7 Intermediate Similarity NPC470466
0.6989 Remote Similarity NPC476721
0.6989 Remote Similarity NPC2572
0.6989 Remote Similarity NPC127917
0.6989 Remote Similarity NPC29342
0.6989 Remote Similarity NPC241959
0.6989 Remote Similarity NPC470261
0.6979 Remote Similarity NPC471221
0.6979 Remote Similarity NPC56777
0.6979 Remote Similarity NPC201607
0.6961 Remote Similarity NPC188968
0.6957 Remote Similarity NPC190940
0.6957 Remote Similarity NPC77003
0.6952 Remote Similarity NPC470263
0.6947 Remote Similarity NPC268633
0.6947 Remote Similarity NPC64862
0.6939 Remote Similarity NPC219516
0.6932 Remote Similarity NPC166250
0.6932 Remote Similarity NPC472944
0.6932 Remote Similarity NPC472945
0.6931 Remote Similarity NPC111348
0.6923 Remote Similarity NPC477282
0.6923 Remote Similarity NPC81074
0.69 Remote Similarity NPC94582
0.69 Remote Similarity NPC57964
0.6882 Remote Similarity NPC103171
0.6882 Remote Similarity NPC208912
0.6882 Remote Similarity NPC2096
0.6848 Remote Similarity NPC471217
0.6848 Remote Similarity NPC16449
0.6848 Remote Similarity NPC471216
0.6837 Remote Similarity NPC18536
0.6837 Remote Similarity NPC50443
0.6837 Remote Similarity NPC475056
0.6832 Remote Similarity NPC116683
0.6832 Remote Similarity NPC238796
0.6832 Remote Similarity NPC169270
0.6832 Remote Similarity NPC292718
0.6832 Remote Similarity NPC203434
0.6832 Remote Similarity NPC111834
0.6832 Remote Similarity NPC306797
0.6832 Remote Similarity NPC237071
0.6832 Remote Similarity NPC235109
0.6824 Remote Similarity NPC476928
0.6813 Remote Similarity NPC272841
0.6809 Remote Similarity NPC474253
0.6809 Remote Similarity NPC475820
0.6809 Remote Similarity NPC213737
0.6809 Remote Similarity NPC474346
0.6809 Remote Similarity NPC474284
0.6804 Remote Similarity NPC309656
0.68 Remote Similarity NPC151214
0.68 Remote Similarity NPC191915
0.6796 Remote Similarity NPC51579
0.6778 Remote Similarity NPC293223
0.6774 Remote Similarity NPC71541
0.6774 Remote Similarity NPC73515
0.6774 Remote Similarity NPC475743
0.6771 Remote Similarity NPC114378
0.6771 Remote Similarity NPC474008
0.6771 Remote Similarity NPC103782
0.6771 Remote Similarity NPC107603
0.6765 Remote Similarity NPC274793
0.6759 Remote Similarity NPC322912
0.6739 Remote Similarity NPC477287
0.6739 Remote Similarity NPC476176
0.6737 Remote Similarity NPC473299
0.6737 Remote Similarity NPC477434
0.6737 Remote Similarity NPC320824
0.6735 Remote Similarity NPC477443
0.6735 Remote Similarity NPC477440
0.6733 Remote Similarity NPC476720
0.6733 Remote Similarity NPC292178
0.6733 Remote Similarity NPC241047
0.6733 Remote Similarity NPC82633
0.6733 Remote Similarity NPC86893
0.6731 Remote Similarity NPC49532
0.6731 Remote Similarity NPC475574
0.6729 Remote Similarity NPC319438
0.6729 Remote Similarity NPC216636
0.6726 Remote Similarity NPC476714
0.6703 Remote Similarity NPC64081
0.6703 Remote Similarity NPC474574
0.6703 Remote Similarity NPC11907
0.6703 Remote Similarity NPC133596
0.6701 Remote Similarity NPC472396
0.6699 Remote Similarity NPC471374
0.6699 Remote Similarity NPC292775
0.6699 Remote Similarity NPC209798
0.6699 Remote Similarity NPC472144
0.6699 Remote Similarity NPC471375
0.6667 Remote Similarity NPC475765
0.6667 Remote Similarity NPC477442
0.6667 Remote Similarity NPC36479
0.6667 Remote Similarity NPC243027
0.6667 Remote Similarity NPC94897
0.6667 Remote Similarity NPC185529
0.6667 Remote Similarity NPC478111
0.6667 Remote Similarity NPC186851
0.6667 Remote Similarity NPC470833
0.6667 Remote Similarity NPC477433
0.6667 Remote Similarity NPC129569
0.6667 Remote Similarity NPC472146

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471377 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
0.7176 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.6867 Remote Similarity NPD371 Approved
0.6289 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6289 Remote Similarity NPD3669 Approved
0.6111 Remote Similarity NPD1700 Approved
0.6111 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5344 Discontinued
0.6105 Remote Similarity NPD6697 Approved
0.6105 Remote Similarity NPD6118 Approved
0.6105 Remote Similarity NPD6115 Approved
0.6105 Remote Similarity NPD6114 Approved
0.6071 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6058 Remote Similarity NPD8171 Discontinued
0.6055 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6022 Remote Similarity NPD1811 Approved
0.6022 Remote Similarity NPD1810 Approved
0.6018 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6 Remote Similarity NPD6116 Phase 1
0.5895 Remote Similarity NPD6117 Approved
0.5877 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7516 Approved
0.5826 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5816 Remote Similarity NPD6928 Phase 2
0.5804 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5795 Remote Similarity NPD847 Phase 1
0.575 Remote Similarity NPD7327 Approved
0.575 Remote Similarity NPD7328 Approved
0.5738 Remote Similarity NPD5983 Phase 2
0.5727 Remote Similarity NPD6648 Approved
0.5699 Remote Similarity NPD2254 Approved
0.5699 Remote Similarity NPD2687 Approved
0.5699 Remote Similarity NPD2686 Approved
0.5684 Remote Similarity NPD6113 Clinical (unspecified phase)
0.568 Remote Similarity NPD6336 Discontinued
0.5678 Remote Similarity NPD4632 Approved
0.5678 Remote Similarity NPD8133 Approved
0.561 Remote Similarity NPD8296 Approved
0.561 Remote Similarity NPD8335 Approved
0.561 Remote Similarity NPD8380 Approved
0.561 Remote Similarity NPD8378 Approved
0.561 Remote Similarity NPD8379 Approved
0.561 Remote Similarity NPD6921 Approved
0.56 Remote Similarity NPD1780 Approved
0.56 Remote Similarity NPD1779 Approved

Structure

External Identifiers

PubChem CID   73347721
ChEMBL   CHEMBL2426309
ZINC  

Physicochemical Properties

Molecular Weight:  548.24
ALogP:  -1.3726
MLogP:  3.11
XLogP:  2.944
# Rotatable Bonds:  19
Polar Surface Area:  148.82
# H-Bond Aceptor:  10
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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