Natural Product: NPC477401

Natural Product ID:  NPC477401
Common Name:   Dysinosin A
IUPAC Name:   [(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] sulfate
Synonyms:  
Molecular Formula:   C26H44N6O10S
Standard InCHIKey:  FJKGWCOVORXKMM-FAWMDMTCSA-N
Standard InCHI:  InChI=1S/C26H44N6O10S/c1-14(2)8-17(30-24(36)22(41-3)13-42-43(38,39)40)25(37)32-18-11-21(34)20(33)10-16(18)9-19(32)23(35)29-6-4-15-5-7-31(12-15)26(27)28/h5,14,16-22,33-34H,4,6-13H2,1-3H3,(H6,27,28,29,30,35,36,38,39,40)/t16-,17-,18+,19+,20+,21+,22-/m1/s1
Canonical SMILES:  CO[C@@H](C(=N[C@@H](C(=O)N1[C@H]2C[C@H](O)[C@H](C[C@H]2C[C@H]1C(=O)[N-]CCC1=CCN(C1)C(=[NH2+])N)O)CC(C)C)O)COS(=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
NPO17682 Lamellodysidea chlorea Species Dysideidae Eukaryota PMID[15332844]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6254 Individual Protein Coagulation factor VII Homo sapiens Ki = 108 nM 15332844
NPT670 Individual Protein Thrombin Homo sapiens Ki = 452 nM 15332844
NPT6254 Individual Protein Coagulation factor VII Homo sapiens Ki = 110 nM 19447619
NPT670 Individual Protein Thrombin Homo sapiens Ki = 450 nM 19447619
NPT670 Individual Protein Thrombin Homo sapiens IC50 = 46 nM 19674897

  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 NPC477401 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 NPC477399
0.9612 High Similarity NPC477400
0.9085 High Similarity NPC477398
0.645 Remote Similarity NPC22883
0.645 Remote Similarity NPC217804
0.645 Remote Similarity NPC210377
0.645 Remote Similarity NPC5719
0.6419 Remote Similarity NPC470653
0.6419 Remote Similarity NPC470654
0.6419 Remote Similarity NPC470650
0.6374 Remote Similarity NPC63040
0.635 Remote Similarity NPC476877
0.6327 Remote Similarity NPC160688
0.6319 Remote Similarity NPC2501
0.6316 Remote Similarity NPC15068
0.6276 Remote Similarity NPC477121
0.6259 Remote Similarity NPC470652
0.6259 Remote Similarity NPC476876
0.625 Remote Similarity NPC197743
0.625 Remote Similarity NPC297145
0.6213 Remote Similarity NPC62104
0.6213 Remote Similarity NPC1390
0.6211 Remote Similarity NPC52748
0.6207 Remote Similarity NPC296043
0.6205 Remote Similarity NPC122590
0.6173 Remote Similarity NPC315266
0.617 Remote Similarity NPC207820
0.6164 Remote Similarity NPC329216
0.6154 Remote Similarity NPC476875
0.6149 Remote Similarity NPC142761
0.614 Remote Similarity NPC73655
0.6133 Remote Similarity NPC471255
0.6082 Remote Similarity NPC471527
0.6061 Remote Similarity NPC471821
0.6061 Remote Similarity NPC471820
0.6053 Remote Similarity NPC309525
0.6033 Remote Similarity NPC94862
0.6028 Remote Similarity NPC241394
0.6027 Remote Similarity NPC103391
0.6027 Remote Similarity NPC472536
0.6012 Remote Similarity NPC276822
0.6 Remote Similarity NPC315188
0.6 Remote Similarity NPC471260
0.6 Remote Similarity NPC119652
0.6 Remote Similarity NPC97526
0.5974 Remote Similarity NPC470651
0.5974 Remote Similarity NPC470655
0.5966 Remote Similarity NPC280022
0.5965 Remote Similarity NPC322372
0.5965 Remote Similarity NPC319334
0.5965 Remote Similarity NPC327517
0.5962 Remote Similarity NPC120335
0.596 Remote Similarity NPC471262
0.596 Remote Similarity NPC273185
0.5957 Remote Similarity NPC302715
0.5957 Remote Similarity NPC128303
0.5944 Remote Similarity NPC171734
0.5935 Remote Similarity NPC25327
0.5926 Remote Similarity NPC80514
0.5921 Remote Similarity NPC50520
0.592 Remote Similarity NPC471052
0.592 Remote Similarity NPC471051
0.592 Remote Similarity NPC471053
0.5914 Remote Similarity NPC102959
0.5886 Remote Similarity NPC130309
0.5882 Remote Similarity NPC60516
0.5882 Remote Similarity NPC36254
0.5872 Remote Similarity NPC321485
0.5872 Remote Similarity NPC317377
0.5862 Remote Similarity NPC251122
0.5858 Remote Similarity NPC162104
0.5849 Remote Similarity NPC471256
0.5844 Remote Similarity NPC471263
0.5843 Remote Similarity NPC262077
0.5833 Remote Similarity NPC477462
0.5818 Remote Similarity NPC476978
0.5816 Remote Similarity NPC471258
0.5813 Remote Similarity NPC82129
0.5797 Remote Similarity NPC47076
0.5797 Remote Similarity NPC134504
0.5782 Remote Similarity NPC478024
0.578 Remote Similarity NPC324850
0.5767 Remote Similarity NPC315848
0.5767 Remote Similarity NPC315210
0.5765 Remote Similarity NPC300443
0.5762 Remote Similarity NPC471261
0.5756 Remote Similarity NPC476268
0.5742 Remote Similarity NPC6975
0.5732 Remote Similarity NPC8325
0.5722 Remote Similarity NPC89831
0.5714 Remote Similarity NPC287401
0.5707 Remote Similarity NPC472999
0.5694 Remote Similarity NPC471259
0.5691 Remote Similarity NPC96275
0.5689 Remote Similarity NPC477519
0.5689 Remote Similarity NPC5620
0.5677 Remote Similarity NPC252878
0.5673 Remote Similarity NPC315809
0.5673 Remote Similarity NPC314050
0.5669 Remote Similarity NPC260270
0.5667 Remote Similarity NPC271115
0.5661 Remote Similarity NPC246591
0.566 Remote Similarity NPC261730
0.5659 Remote Similarity NPC26108
0.5658 Remote Similarity NPC477237
0.5641 Remote Similarity NPC46427
0.5638 Remote Similarity NPC469597
0.5636 Remote Similarity NPC163392
0.5636 Remote Similarity NPC239762
0.5634 Remote Similarity NPC188785
0.5632 Remote Similarity NPC316244
0.5632 Remote Similarity NPC51047
0.5621 Remote Similarity NPC311658
0.5621 Remote Similarity NPC145113
0.5621 Remote Similarity NPC139867
0.5613 Remote Similarity NPC202521
0.5611 Remote Similarity NPC129486
0.561 Remote Similarity NPC68865
0.5608 Remote Similarity NPC474431
0.5608 Remote Similarity NPC474411
0.5605 Remote Similarity NPC473249
0.5605 Remote Similarity NPC145149
0.5603 Remote Similarity NPC220234
0.5602 Remote Similarity NPC470728
0.5602 Remote Similarity NPC263493
0.5602 Remote Similarity NPC269398

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477401 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
0.6053 Remote Similarity NPD4816 Clinical (unspecified phase)
0.6 Remote Similarity NPD6122 Discontinued
0.6 Remote Similarity NPD4782 Clinical (unspecified phase)
0.5926 Remote Similarity NPD6077 Discontinued
0.5901 Remote Similarity NPD8173 Phase 2
0.5901 Remote Similarity NPD8172 Phase 2
0.5867 Remote Similarity NPD2132 Phase 3
0.5839 Remote Similarity NPD6935 Phase 3
0.5839 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5818 Remote Similarity NPD5341 Clinical (unspecified phase)
0.58 Remote Similarity NPD6918 Phase 1
0.5776 Remote Similarity NPD4791 Clinical (unspecified phase)
0.5755 Remote Similarity NPD3715 Approved
0.5755 Remote Similarity NPD3714 Approved
0.5755 Remote Similarity NPD3713 Approved
0.5741 Remote Similarity NPD5767 Discontinued
0.5724 Remote Similarity NPD6693 Phase 3
0.5714 Remote Similarity NPD8065 Phase 2
0.569 Remote Similarity NPD7118 Clinical (unspecified phase)
0.568 Remote Similarity NPD8290 Clinical (unspecified phase)
0.5663 Remote Similarity NPD8076 Discontinued
0.5652 Remote Similarity NPD3632 Clinical (unspecified phase)
0.5621 Remote Similarity NPD1689 Approved
0.5612 Remote Similarity NPD7841 Clinical (unspecified phase)
0.561 Remote Similarity NPD5725 Approved
0.561 Remote Similarity NPD6073 Approved
0.5605 Remote Similarity NPD7747 Phase 1
0.5605 Remote Similarity NPD7746 Phase 1
0.5603 Remote Similarity NPD4825 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10439038
ChEMBL   CHEMBL502639
ZINC  

Physicochemical Properties

Molecular Weight:  632.28
ALogP:  -4.1837
MLogP:  2.45
XLogP:  -1.979
# Rotatable Bonds:  24
Polar Surface Area:  246.49
# H-Bond Aceptor:  15
# H-Bond Donor:  6
# Rings:  3
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs