Natural Product: NPC472831

Natural Product ID:  NPC472831
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H25NO
Standard InCHIKey:  RQTIGQNOHSJVTD-MAZHCROVSA-N
Standard InCHI:  InChI=1S/C16H25NO/c1-14(2)9-13(17-11-18)16-7-4-6-15(3,10-16)8-5-12(14)16/h9,11-12H,4-8,10H2,1-3H3,(H,17,18)/t12-,15+,16-/m0/s1
Canonical SMILES:  OC=NC1=CC([C@H]2[C@]31CCC[C@](C3)(C)CC2)(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
NPO28764 Phyllidia ocellata Species Phyllidiidae Eukaryota PMID[26056748]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum GI < 50 % 18183025
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 > 10000 nM 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 NPC472831 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
0.8308 Intermediate Similarity NPC472827
0.7867 Intermediate Similarity NPC476308
0.7826 Intermediate Similarity NPC476682
0.7808 Intermediate Similarity NPC476329
0.726 Intermediate Similarity NPC476135
0.7123 Intermediate Similarity NPC37792
0.7067 Intermediate Similarity NPC138409
0.7042 Intermediate Similarity NPC219621
0.6944 Remote Similarity NPC477740
0.6923 Remote Similarity NPC184033
0.6901 Remote Similarity NPC311809
0.6744 Remote Similarity NPC166458
0.6667 Remote Similarity NPC265789
0.6623 Remote Similarity NPC184919
0.6575 Remote Similarity NPC477739
0.6528 Remote Similarity NPC28755
0.6528 Remote Similarity NPC152211
0.6486 Remote Similarity NPC145715
0.6456 Remote Similarity NPC21773
0.6438 Remote Similarity NPC317778
0.6437 Remote Similarity NPC152684
0.6413 Remote Similarity NPC280710
0.6413 Remote Similarity NPC243985
0.6413 Remote Similarity NPC473314
0.641 Remote Similarity NPC124384
0.64 Remote Similarity NPC473959
0.6383 Remote Similarity NPC167419
0.6296 Remote Similarity NPC476904
0.6282 Remote Similarity NPC476288
0.6282 Remote Similarity NPC160209
0.6279 Remote Similarity NPC283277
0.6269 Remote Similarity NPC22765
0.6267 Remote Similarity NPC89921
0.625 Remote Similarity NPC475696
0.625 Remote Similarity NPC474415
0.625 Remote Similarity NPC11130
0.625 Remote Similarity NPC474528
0.625 Remote Similarity NPC474457
0.6234 Remote Similarity NPC286669
0.6234 Remote Similarity NPC476039
0.6234 Remote Similarity NPC222366
0.6222 Remote Similarity NPC34754
0.6211 Remote Similarity NPC240650
0.6173 Remote Similarity NPC474743
0.6154 Remote Similarity NPC197805
0.6145 Remote Similarity NPC7214
0.6122 Remote Similarity NPC247060
0.6118 Remote Similarity NPC211322
0.6104 Remote Similarity NPC163678
0.6092 Remote Similarity NPC215474
0.6092 Remote Similarity NPC224072
0.6081 Remote Similarity NPC474420
0.6081 Remote Similarity NPC309825
0.6081 Remote Similarity NPC474455
0.6081 Remote Similarity NPC475716
0.6081 Remote Similarity NPC474454
0.6076 Remote Similarity NPC32055
0.6067 Remote Similarity NPC75810
0.6067 Remote Similarity NPC24733
0.6053 Remote Similarity NPC474086
0.6042 Remote Similarity NPC140300
0.6029 Remote Similarity NPC17518
0.6027 Remote Similarity NPC470369
0.6027 Remote Similarity NPC470370
0.6026 Remote Similarity NPC474456
0.6026 Remote Similarity NPC149680
0.6024 Remote Similarity NPC125828
0.6 Remote Similarity NPC157479
0.6 Remote Similarity NPC469958
0.5978 Remote Similarity NPC249312
0.5977 Remote Similarity NPC475724
0.5977 Remote Similarity NPC257962
0.596 Remote Similarity NPC50815
0.596 Remote Similarity NPC471083
0.5949 Remote Similarity NPC69649
0.5949 Remote Similarity NPC68703
0.5946 Remote Similarity NPC472830
0.5941 Remote Similarity NPC55462
0.5938 Remote Similarity NPC476903
0.5921 Remote Similarity NPC469728
0.5914 Remote Similarity NPC84171
0.5909 Remote Similarity NPC39966
0.5909 Remote Similarity NPC471868
0.59 Remote Similarity NPC45365
0.59 Remote Similarity NPC293299
0.59 Remote Similarity NPC474583
0.589 Remote Similarity NPC318036
0.5889 Remote Similarity NPC311769
0.5889 Remote Similarity NPC182106
0.5882 Remote Similarity NPC124851
0.5882 Remote Similarity NPC169375
0.5876 Remote Similarity NPC474164
0.5875 Remote Similarity NPC208999
0.5875 Remote Similarity NPC216460
0.587 Remote Similarity NPC324405
0.5862 Remote Similarity NPC12035
0.5854 Remote Similarity NPC167706
0.5843 Remote Similarity NPC21667
0.5833 Remote Similarity NPC471723
0.5833 Remote Similarity NPC288035
0.5833 Remote Similarity NPC257347
0.5833 Remote Similarity NPC22105
0.5833 Remote Similarity NPC311164
0.5833 Remote Similarity NPC134847
0.5833 Remote Similarity NPC285893
0.5833 Remote Similarity NPC141071
0.5833 Remote Similarity NPC230301
0.5833 Remote Similarity NPC272732
0.5833 Remote Similarity NPC162742
0.5833 Remote Similarity NPC28657
0.5833 Remote Similarity NPC136188
0.5833 Remote Similarity NPC304309
0.5824 Remote Similarity NPC474458
0.5824 Remote Similarity NPC56107
0.5823 Remote Similarity NPC250977
0.5821 Remote Similarity NPC86683
0.5816 Remote Similarity NPC91604
0.5814 Remote Similarity NPC148977
0.5814 Remote Similarity NPC11908
0.5814 Remote Similarity NPC312328
0.5814 Remote Similarity NPC79704
0.5811 Remote Similarity NPC173815
0.5802 Remote Similarity NPC269877
0.5802 Remote Similarity NPC167272
0.5802 Remote Similarity NPC245223
0.58 Remote Similarity NPC226509
0.5795 Remote Similarity NPC152039
0.5795 Remote Similarity NPC329782
0.5795 Remote Similarity NPC118329
0.5789 Remote Similarity NPC93027
0.5789 Remote Similarity NPC176621
0.5783 Remote Similarity NPC471799
0.5783 Remote Similarity NPC474140
0.5783 Remote Similarity NPC182717
0.5765 Remote Similarity NPC189883
0.5765 Remote Similarity NPC244488
0.5765 Remote Similarity NPC237460
0.5765 Remote Similarity NPC321381
0.5765 Remote Similarity NPC300324
0.5765 Remote Similarity NPC247325
0.5765 Remote Similarity NPC129165
0.5765 Remote Similarity NPC321016
0.5765 Remote Similarity NPC134330
0.5765 Remote Similarity NPC107059
0.5765 Remote Similarity NPC96319
0.5765 Remote Similarity NPC240604
0.5765 Remote Similarity NPC113733
0.5758 Remote Similarity NPC135799
0.5758 Remote Similarity NPC192529
0.5753 Remote Similarity NPC469770
0.575 Remote Similarity NPC171225
0.5747 Remote Similarity NPC472463
0.5733 Remote Similarity NPC324944
0.5733 Remote Similarity NPC60772
0.5732 Remote Similarity NPC34834
0.5732 Remote Similarity NPC475728
0.5732 Remote Similarity NPC189745
0.5732 Remote Similarity NPC9161
0.5732 Remote Similarity NPC145498
0.5732 Remote Similarity NPC49422
0.573 Remote Similarity NPC472312
0.5729 Remote Similarity NPC477290
0.5728 Remote Similarity NPC25340
0.5714 Remote Similarity NPC472359
0.5714 Remote Similarity NPC476681
0.5714 Remote Similarity NPC201048
0.5714 Remote Similarity NPC218902
0.5714 Remote Similarity NPC147513
0.5714 Remote Similarity NPC471797
0.5714 Remote Similarity NPC125771
0.5714 Remote Similarity NPC476366
0.5714 Remote Similarity NPC100334
0.5699 Remote Similarity NPC259252
0.5698 Remote Similarity NPC198968
0.5698 Remote Similarity NPC318495
0.5698 Remote Similarity NPC34019
0.5698 Remote Similarity NPC155986
0.5696 Remote Similarity NPC476737
0.5696 Remote Similarity NPC27243
0.5696 Remote Similarity NPC107258
0.5694 Remote Similarity NPC474416
0.5694 Remote Similarity NPC472828
0.5686 Remote Similarity NPC119329
0.5682 Remote Similarity NPC250632
0.5679 Remote Similarity NPC94192
0.5667 Remote Similarity NPC171639
0.5663 Remote Similarity NPC110799
0.5663 Remote Similarity NPC242001
0.5647 Remote Similarity NPC34700
0.5647 Remote Similarity NPC471468
0.5647 Remote Similarity NPC201027
0.5647 Remote Similarity NPC138374
0.5647 Remote Similarity NPC32832
0.5644 Remote Similarity NPC176012
0.5644 Remote Similarity NPC152718
0.5632 Remote Similarity NPC18603
0.5632 Remote Similarity NPC477514
0.5632 Remote Similarity NPC318136
0.5632 Remote Similarity NPC473943
0.5632 Remote Similarity NPC302041

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472831 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
0.6329 Remote Similarity NPD6939 Phase 2
0.6329 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6064 Remote Similarity NPD5771 Approved
0.6064 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6942 Approved
0.5833 Remote Similarity NPD7339 Approved
0.5802 Remote Similarity NPD6923 Approved
0.5802 Remote Similarity NPD6922 Approved
0.5765 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5732 Remote Similarity NPD7143 Approved
0.5732 Remote Similarity NPD7144 Approved
0.5663 Remote Similarity NPD7152 Approved
0.5663 Remote Similarity NPD7150 Approved
0.5663 Remote Similarity NPD4243 Approved
0.5663 Remote Similarity NPD7151 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3586302
ZINC  

Physicochemical Properties

Molecular Weight:  247.19
ALogP:  1.1672
MLogP:  3
XLogP:  4.648
# Rotatable Bonds:  5
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  18

Download Data

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