Natural Product: NPC97336

Natural Product ID:  NPC97336
Common Name:   Daphnioldhanine J
IUPAC Name:  
Synonyms:   Daphnioldhanine J
Molecular Formula:   C22H31NO3
Standard InCHIKey:  XWNUAACCLIULKG-NMOPZWIYSA-N
Standard InCHI:  InChI=1S/C22H31NO3/c1-12-11-23-19-15-5-3-4-14(15)17(24)10-16(19)21(2)22(9-7-18(25)26-21)8-6-13(12)20(22)23/h12-16,19-20H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,19+,20+,21+,22+/m1/s1
Canonical SMILES:  O=C1CC[C@@]23[C@](O1)(C)[C@H]1CC(=O)[C@@H]4[C@H]([C@@H]1N1[C@H]3[C@H](CC2)[C@@H](C1)C)CCC4
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
NPO32797 daphniphyllum oldhami Species Daphniphyllaceae Eukaryota PMID[18288811]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 71.6 % 20014857

  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 NPC97336 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
0.719 Intermediate Similarity NPC473477
0.7179 Intermediate Similarity NPC470538
0.7059 Intermediate Similarity NPC96731
0.696 Remote Similarity NPC212106
0.6875 Remote Similarity NPC233274
0.6875 Remote Similarity NPC287638
0.6875 Remote Similarity NPC194750
0.6807 Remote Similarity NPC135431
0.675 Remote Similarity NPC209252
0.6748 Remote Similarity NPC238323
0.6746 Remote Similarity NPC280903
0.6614 Remote Similarity NPC470537
0.6574 Remote Similarity NPC312637
0.6471 Remote Similarity NPC216090
0.646 Remote Similarity NPC220111
0.6429 Remote Similarity NPC197701
0.64 Remote Similarity NPC88190
0.6343 Remote Similarity NPC474210
0.6321 Remote Similarity NPC277918
0.626 Remote Similarity NPC470539
0.624 Remote Similarity NPC476952
0.621 Remote Similarity NPC476955
0.621 Remote Similarity NPC476502
0.621 Remote Similarity NPC471846
0.621 Remote Similarity NPC39041
0.621 Remote Similarity NPC202722
0.621 Remote Similarity NPC241294
0.621 Remote Similarity NPC471845
0.6198 Remote Similarity NPC63511
0.6195 Remote Similarity NPC174117
0.6182 Remote Similarity NPC135005
0.614 Remote Similarity NPC471843
0.6134 Remote Similarity NPC195841
0.6134 Remote Similarity NPC233256
0.6107 Remote Similarity NPC476951
0.6095 Remote Similarity NPC1882
0.6091 Remote Similarity NPC203170
0.6083 Remote Similarity NPC48127
0.6083 Remote Similarity NPC8009
0.6083 Remote Similarity NPC267217
0.6083 Remote Similarity NPC83047
0.6068 Remote Similarity NPC474348
0.6066 Remote Similarity NPC470527
0.6066 Remote Similarity NPC470530
0.6066 Remote Similarity NPC470531
0.6066 Remote Similarity NPC470533
0.6066 Remote Similarity NPC470529
0.6066 Remote Similarity NPC470528
0.6066 Remote Similarity NPC470532
0.6048 Remote Similarity NPC28224
0.604 Remote Similarity NPC248567
0.6038 Remote Similarity NPC472230
0.6038 Remote Similarity NPC472229
0.6033 Remote Similarity NPC470535
0.6018 Remote Similarity NPC469998
0.6016 Remote Similarity NPC470534
0.6 Remote Similarity NPC86906
0.5985 Remote Similarity NPC476501
0.5984 Remote Similarity NPC470536
0.5983 Remote Similarity NPC128698
0.5983 Remote Similarity NPC239768
0.5969 Remote Similarity NPC476504
0.5954 Remote Similarity NPC476503
0.5946 Remote Similarity NPC237535
0.594 Remote Similarity NPC476497
0.5935 Remote Similarity NPC139778
0.592 Remote Similarity NPC477963
0.5917 Remote Similarity NPC475239
0.5917 Remote Similarity NPC119329
0.5915 Remote Similarity NPC956
0.5893 Remote Similarity NPC323156
0.5882 Remote Similarity NPC470592
0.5868 Remote Similarity NPC471844
0.5865 Remote Similarity NPC471046
0.5833 Remote Similarity NPC265094
0.5818 Remote Similarity NPC34811
0.5814 Remote Similarity NPC35037
0.5806 Remote Similarity NPC473232
0.5778 Remote Similarity NPC309249
0.576 Remote Similarity NPC79238
0.5758 Remote Similarity NPC84562
0.5752 Remote Similarity NPC473039
0.5752 Remote Similarity NPC200580
0.5745 Remote Similarity NPC88943
0.5741 Remote Similarity NPC58631
0.5739 Remote Similarity NPC472237
0.5739 Remote Similarity NPC472238
0.5727 Remote Similarity NPC101138
0.5727 Remote Similarity NPC25802
0.5727 Remote Similarity NPC82492
0.5727 Remote Similarity NPC51135
0.5726 Remote Similarity NPC473994
0.5714 Remote Similarity NPC476498
0.5704 Remote Similarity NPC478136
0.5701 Remote Similarity NPC118987
0.5692 Remote Similarity NPC475340
0.5688 Remote Similarity NPC13494
0.5688 Remote Similarity NPC258153
0.5688 Remote Similarity NPC476458
0.5664 Remote Similarity NPC322966
0.5659 Remote Similarity NPC221196
0.5659 Remote Similarity NPC39485
0.5649 Remote Similarity NPC470593
0.5649 Remote Similarity NPC470594
0.5648 Remote Similarity NPC125366
0.5648 Remote Similarity NPC170038
0.5631 Remote Similarity NPC110615
0.5625 Remote Similarity NPC92139
0.5625 Remote Similarity NPC476499
0.562 Remote Similarity NPC476755
0.5619 Remote Similarity NPC155441
0.5615 Remote Similarity NPC475887

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97336 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
0.6552 Remote Similarity NPD6920 Discontinued
0.6471 Remote Similarity NPD7155 Clinical (unspecified phase)
0.632 Remote Similarity NPD7517 Approved
0.632 Remote Similarity NPD7519 Approved
0.632 Remote Similarity NPD7518 Approved
0.6283 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6271 Remote Similarity NPD8040 Discontinued
0.6102 Remote Similarity NPD7911 Approved
0.6102 Remote Similarity NPD7912 Approved
0.6102 Remote Similarity NPD7986 Approved
0.6102 Remote Similarity NPD7987 Approved
0.6061 Remote Similarity NPD2697 Approved
0.6061 Remote Similarity NPD2694 Approved
0.6061 Remote Similarity NPD2696 Approved
0.6061 Remote Similarity NPD2695 Approved
0.6033 Remote Similarity NPD6415 Discontinued
0.5982 Remote Similarity NPD6934 Discontinued
0.595 Remote Similarity NPD7990 Approved
0.595 Remote Similarity NPD7989 Approved
0.595 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5922 Remote Similarity NPD3702 Approved
0.5915 Remote Similarity NPD5193 Discontinued
0.5847 Remote Similarity NPD8418 Phase 2
0.584 Remote Similarity NPD8077 Approved
0.584 Remote Similarity NPD8078 Approved
0.5827 Remote Similarity NPD7755 Approved
0.5827 Remote Similarity NPD7754 Approved
0.5703 Remote Similarity NPD6940 Discontinued
0.5669 Remote Similarity NPD8298 Phase 2
0.5631 Remote Similarity NPD5777 Approved
0.563 Remote Similarity NPD3102 Approved
0.563 Remote Similarity NPD3103 Approved
0.563 Remote Similarity NPD3101 Approved
0.563 Remote Similarity NPD3104 Approved
0.5607 Remote Similarity NPD617 Approved
0.56 Remote Similarity NPD4224 Phase 2

Structure

External Identifiers

PubChem CID   24850198
ChEMBL   CHEMBL465875
ZINC  

Physicochemical Properties

Molecular Weight:  357.23
ALogP:  -0.9025
MLogP:  3.44
XLogP:  2.611
# Rotatable Bonds:  2
Polar Surface Area:  46.61
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  26

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs