Natural Product: NPC45813

Natural Product ID:  NPC45813
Common Name:   Dechloroacutumine
IUPAC Name:  
Synonyms:   Dechloroacutumine
Molecular Formula:   C19H25NO6
Standard InCHIKey:  BUBCJFLNVLBOBA-QXCFHYIPSA-N
Standard InCHI:  InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17+,18-,19-/m1/s1
Canonical SMILES:  COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC
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
NPO20751 Hypserpa nitida Species Menispermaceae Eukaryota PMID[17723297]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 > 2926000 nM PubChem BioAssay data set
NPT2 Others Unspecified CC50 = 2926000 nM 10.6019/CHEMBL1201861
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 > 2926000 nM 20599387

  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 NPC45813 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
0.9259 High Similarity NPC15440
0.9259 High Similarity NPC185590
0.9259 High Similarity NPC264958
0.8857 High Similarity NPC12124
0.8857 High Similarity NPC44200
0.8571 High Similarity NPC266697
0.7234 Intermediate Similarity NPC470539
0.7214 Intermediate Similarity NPC476951
0.6906 Remote Similarity NPC88190
0.6884 Remote Similarity NPC476952
0.6828 Remote Similarity NPC215507
0.6525 Remote Similarity NPC235625
0.6503 Remote Similarity NPC23963
0.6496 Remote Similarity NPC473232
0.6438 Remote Similarity NPC474371
0.6408 Remote Similarity NPC201889
0.6408 Remote Similarity NPC106791
0.6408 Remote Similarity NPC96731
0.635 Remote Similarity NPC470535
0.6319 Remote Similarity NPC230849
0.6319 Remote Similarity NPC11379
0.6304 Remote Similarity NPC470536
0.6294 Remote Similarity NPC471673
0.6276 Remote Similarity NPC238323
0.6258 Remote Similarity NPC88943
0.6242 Remote Similarity NPC471086
0.6241 Remote Similarity NPC193471
0.6241 Remote Similarity NPC130124
0.6224 Remote Similarity NPC147707
0.6222 Remote Similarity NPC70369
0.6214 Remote Similarity NPC168758
0.6214 Remote Similarity NPC470534
0.6214 Remote Similarity NPC181510
0.6214 Remote Similarity NPC47857
0.6196 Remote Similarity NPC315809
0.6196 Remote Similarity NPC314050
0.6187 Remote Similarity NPC474725
0.6181 Remote Similarity NPC200412
0.6181 Remote Similarity NPC120599
0.6181 Remote Similarity NPC156336
0.6174 Remote Similarity NPC470537
0.617 Remote Similarity NPC474497
0.6164 Remote Similarity NPC276822
0.6159 Remote Similarity NPC477988
0.6144 Remote Similarity NPC475987
0.6144 Remote Similarity NPC313348
0.6139 Remote Similarity NPC803
0.6133 Remote Similarity NPC173173
0.6101 Remote Similarity NPC956
0.6099 Remote Similarity NPC30911
0.6099 Remote Similarity NPC316984
0.609 Remote Similarity NPC93271
0.609 Remote Similarity NPC135576
0.6071 Remote Similarity NPC471400
0.6069 Remote Similarity NPC471109
0.6069 Remote Similarity NPC284656
0.6067 Remote Similarity NPC280903
0.6061 Remote Similarity NPC469819
0.6061 Remote Similarity NPC114162
0.6056 Remote Similarity NPC314550
0.6056 Remote Similarity NPC275100
0.6054 Remote Similarity NPC472001
0.6051 Remote Similarity NPC25025
0.6043 Remote Similarity NPC475800
0.6042 Remote Similarity NPC202722
0.6042 Remote Similarity NPC241294
0.6042 Remote Similarity NPC39041
0.6042 Remote Similarity NPC471845
0.6042 Remote Similarity NPC471846
0.604 Remote Similarity NPC471087
0.604 Remote Similarity NPC326386
0.604 Remote Similarity NPC477985
0.6029 Remote Similarity NPC471401
0.6028 Remote Similarity NPC470529
0.6028 Remote Similarity NPC195435
0.6028 Remote Similarity NPC470528
0.6028 Remote Similarity NPC470532
0.6028 Remote Similarity NPC470530
0.6028 Remote Similarity NPC470531
0.6028 Remote Similarity NPC470527
0.6028 Remote Similarity NPC196073
0.6028 Remote Similarity NPC470533
0.6027 Remote Similarity NPC35037
0.6013 Remote Similarity NPC120335
0.5988 Remote Similarity NPC471674
0.5988 Remote Similarity NPC201899
0.5987 Remote Similarity NPC471471
0.5987 Remote Similarity NPC164476
0.5973 Remote Similarity NPC477990
0.5973 Remote Similarity NPC111162
0.5973 Remote Similarity NPC293550
0.5973 Remote Similarity NPC477989
0.5973 Remote Similarity NPC323168
0.5962 Remote Similarity NPC243902
0.5949 Remote Similarity NPC473955
0.5946 Remote Similarity NPC471999
0.5946 Remote Similarity NPC472000
0.594 Remote Similarity NPC298919
0.5931 Remote Similarity NPC54739
0.5931 Remote Similarity NPC30196
0.5931 Remote Similarity NPC288629
0.5915 Remote Similarity NPC99760
0.5909 Remote Similarity NPC90814
0.5909 Remote Similarity NPC315011
0.5909 Remote Similarity NPC189393
0.5909 Remote Similarity NPC139585
0.5894 Remote Similarity NPC329401
0.5894 Remote Similarity NPC477987
0.589 Remote Similarity NPC476190
0.589 Remote Similarity NPC472927
0.589 Remote Similarity NPC6531
0.5887 Remote Similarity NPC140251
0.5887 Remote Similarity NPC307903
0.5887 Remote Similarity NPC10150
0.5882 Remote Similarity NPC121601
0.5882 Remote Similarity NPC470541
0.5882 Remote Similarity NPC13071
0.5882 Remote Similarity NPC212465
0.5882 Remote Similarity NPC177232
0.5878 Remote Similarity NPC13351
0.5878 Remote Similarity NPC109973
0.5871 Remote Similarity NPC133089
0.5871 Remote Similarity NPC224623
0.5867 Remote Similarity NPC1538
0.586 Remote Similarity NPC472430
0.5857 Remote Similarity NPC314244
0.5855 Remote Similarity NPC96010
0.5855 Remote Similarity NPC317654
0.585 Remote Similarity NPC174463
0.5845 Remote Similarity NPC470257
0.5845 Remote Similarity NPC101018
0.5845 Remote Similarity NPC187876
0.5844 Remote Similarity NPC478139
0.5833 Remote Similarity NPC476269
0.5833 Remote Similarity NPC1111
0.5833 Remote Similarity NPC469466
0.5833 Remote Similarity NPC60432
0.5833 Remote Similarity NPC261750
0.5827 Remote Similarity NPC110989
0.5816 Remote Similarity NPC271562
0.5816 Remote Similarity NPC176773
0.5811 Remote Similarity NPC472933
0.5811 Remote Similarity NPC477092
0.5809 Remote Similarity NPC27105
0.5806 Remote Similarity NPC161644
0.5802 Remote Similarity NPC474854
0.58 Remote Similarity NPC216866
0.58 Remote Similarity NPC192309
0.5797 Remote Similarity NPC77703
0.5797 Remote Similarity NPC474348
0.5789 Remote Similarity NPC309525
0.5786 Remote Similarity NPC203659
0.5786 Remote Similarity NPC472756
0.5775 Remote Similarity NPC19412
0.5775 Remote Similarity NPC117604
0.5766 Remote Similarity NPC99657
0.5766 Remote Similarity NPC471331
0.5766 Remote Similarity NPC471330
0.5766 Remote Similarity NPC300584
0.5766 Remote Similarity NPC472687
0.5766 Remote Similarity NPC203388
0.5764 Remote Similarity NPC474750
0.5764 Remote Similarity NPC472928
0.5762 Remote Similarity NPC42747
0.5755 Remote Similarity NPC225353
0.5753 Remote Similarity NPC326542
0.5752 Remote Similarity NPC11732
0.5752 Remote Similarity NPC262880
0.5752 Remote Similarity NPC247902
0.5752 Remote Similarity NPC204556
0.5752 Remote Similarity NPC473265
0.5746 Remote Similarity NPC61275
0.5745 Remote Similarity NPC471333
0.5745 Remote Similarity NPC471332
0.5745 Remote Similarity NPC471844
0.5745 Remote Similarity NPC96377
0.5743 Remote Similarity NPC475401
0.5743 Remote Similarity NPC106644
0.5742 Remote Similarity NPC469351
0.5742 Remote Similarity NPC307165
0.5742 Remote Similarity NPC41162
0.574 Remote Similarity NPC475342
0.5736 Remote Similarity NPC230527
0.5736 Remote Similarity NPC7927
0.5734 Remote Similarity NPC153239
0.5734 Remote Similarity NPC38154
0.5734 Remote Similarity NPC77089
0.5734 Remote Similarity NPC470615
0.5733 Remote Similarity NPC470921
0.5732 Remote Similarity NPC120420
0.5724 Remote Similarity NPC313342
0.5724 Remote Similarity NPC314512
0.5724 Remote Similarity NPC469999
0.5724 Remote Similarity NPC476729
0.5724 Remote Similarity NPC313333
0.5724 Remote Similarity NPC207251
0.5724 Remote Similarity NPC314451
0.5724 Remote Similarity NPC66108
0.5714 Remote Similarity NPC6271
0.5714 Remote Similarity NPC474563

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC45813 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
0.6291 Remote Similarity NPD6845 Suspended
0.6194 Remote Similarity NPD6334 Approved
0.6194 Remote Similarity NPD6333 Approved
0.6118 Remote Similarity NPD7260 Phase 2
0.6101 Remote Similarity NPD5193 Discontinued
0.6099 Remote Similarity NPD2204 Approved
0.6026 Remote Similarity NPD8336 Approved
0.6026 Remote Similarity NPD8337 Approved
0.5909 Remote Similarity NPD2101 Approved
0.5906 Remote Similarity NPD8080 Discontinued
0.5871 Remote Similarity NPD8338 Approved
0.586 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5839 Remote Similarity NPD6908 Approved
0.5839 Remote Similarity NPD6909 Approved
0.5839 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5821 Remote Similarity NPD5282 Discontinued
0.5742 Remote Similarity NPD6914 Discontinued
0.5724 Remote Similarity NPD8340 Approved
0.5724 Remote Similarity NPD8342 Approved
0.5724 Remote Similarity NPD8341 Approved
0.5724 Remote Similarity NPD8299 Approved
0.5696 Remote Similarity NPD8415 Approved
0.5667 Remote Similarity NPD6054 Approved
0.5667 Remote Similarity NPD6059 Approved
0.5659 Remote Similarity NPD6110 Phase 1
0.5658 Remote Similarity NPD7642 Approved
0.5629 Remote Similarity NPD6015 Approved
0.5629 Remote Similarity NPD6016 Approved

Structure

External Identifiers

PubChem CID   5317068
ChEMBL   CHEMBL237764
ZINC  

Physicochemical Properties

Molecular Weight:  363.17
ALogP:  -1.9942
MLogP:  2.78
XLogP:  -0.455
# Rotatable Bonds:  8
Polar Surface Area:  85.3
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  26

Download Data

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Structure MOL file  
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Biological Activities  
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