Natural Product: NPC21035

Natural Product ID:  NPC21035
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C26H46N2O
Standard InCHIKey:  GMNAPBAUIVITMI-ABNIRSKTSA-N
Standard InCHI:  InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
Canonical SMILES:  CN[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)NC)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
NPO24059 Agathosma recurvifolia Species Rutaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 2.1 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 NPC21035 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
0.8021 Intermediate Similarity NPC135799
0.7812 Intermediate Similarity NPC473537
0.7732 Intermediate Similarity NPC475249
0.7732 Intermediate Similarity NPC252564
0.7723 Intermediate Similarity NPC244982
0.7723 Intermediate Similarity NPC476756
0.7653 Intermediate Similarity NPC201712
0.7604 Intermediate Similarity NPC155985
0.7576 Intermediate Similarity NPC118275
0.7576 Intermediate Similarity NPC475518
0.7561 Intermediate Similarity NPC271640
0.7528 Intermediate Similarity NPC109533
0.7426 Intermediate Similarity NPC241879
0.7423 Intermediate Similarity NPC174117
0.7195 Intermediate Similarity NPC469970
0.7157 Intermediate Similarity NPC176012
0.7157 Intermediate Similarity NPC470592
0.7157 Intermediate Similarity NPC476755
0.71 Intermediate Similarity NPC474164
0.7083 Intermediate Similarity NPC323156
0.7083 Intermediate Similarity NPC135005
0.7075 Intermediate Similarity NPC473994
0.7073 Intermediate Similarity NPC53276
0.7071 Intermediate Similarity NPC272732
0.7071 Intermediate Similarity NPC311164
0.7059 Intermediate Similarity NPC124384
0.7045 Intermediate Similarity NPC477002
0.6966 Remote Similarity NPC25110
0.6957 Remote Similarity NPC192456
0.6931 Remote Similarity NPC292819
0.6887 Remote Similarity NPC83047
0.6887 Remote Similarity NPC8009
0.6887 Remote Similarity NPC267217
0.6887 Remote Similarity NPC48127
0.6881 Remote Similarity NPC124358
0.6867 Remote Similarity NPC69149
0.686 Remote Similarity NPC245223
0.6837 Remote Similarity NPC312637
0.6832 Remote Similarity NPC476903
0.6822 Remote Similarity NPC159367
0.6822 Remote Similarity NPC470595
0.6789 Remote Similarity NPC66862
0.6786 Remote Similarity NPC474380
0.6786 Remote Similarity NPC473276
0.6786 Remote Similarity NPC41577
0.6697 Remote Similarity NPC72753
0.6697 Remote Similarity NPC139778
0.6667 Remote Similarity NPC281540
0.6667 Remote Similarity NPC118937
0.6667 Remote Similarity NPC84171
0.6667 Remote Similarity NPC159654
0.6667 Remote Similarity NPC167995
0.6628 Remote Similarity NPC475884
0.6628 Remote Similarity NPC473230
0.6627 Remote Similarity NPC71460
0.6627 Remote Similarity NPC148174
0.6627 Remote Similarity NPC218585
0.6606 Remote Similarity NPC253645
0.6606 Remote Similarity NPC95920
0.6606 Remote Similarity NPC85001
0.6606 Remote Similarity NPC147835
0.6604 Remote Similarity NPC98765
0.6588 Remote Similarity NPC475943
0.6588 Remote Similarity NPC190827
0.6588 Remote Similarity NPC243469
0.6585 Remote Similarity NPC21781
0.6549 Remote Similarity NPC476955
0.6548 Remote Similarity NPC477740
0.6548 Remote Similarity NPC114891
0.6542 Remote Similarity NPC470596
0.6531 Remote Similarity NPC43308
0.6522 Remote Similarity NPC475340
0.6517 Remote Similarity NPC110615
0.6512 Remote Similarity NPC44122
0.6477 Remote Similarity NPC299948
0.6477 Remote Similarity NPC477820
0.6477 Remote Similarity NPC241085
0.6477 Remote Similarity NPC470830
0.6463 Remote Similarity NPC476735
0.6437 Remote Similarity NPC63190
0.6404 Remote Similarity NPC63588
0.6404 Remote Similarity NPC251201
0.6404 Remote Similarity NPC232925
0.6404 Remote Similarity NPC120167
0.6404 Remote Similarity NPC473442
0.6381 Remote Similarity NPC220111
0.6355 Remote Similarity NPC471083
0.6346 Remote Similarity NPC289140
0.6333 Remote Similarity NPC195530
0.6333 Remote Similarity NPC473279
0.633 Remote Similarity NPC55462
0.6327 Remote Similarity NPC75810
0.6322 Remote Similarity NPC142712
0.6289 Remote Similarity NPC323180
0.6273 Remote Similarity NPC25340
0.6273 Remote Similarity NPC317534
0.6264 Remote Similarity NPC153719
0.6264 Remote Similarity NPC472341
0.6264 Remote Similarity NPC473238
0.6264 Remote Similarity NPC195489
0.6264 Remote Similarity NPC470610
0.6264 Remote Similarity NPC310766
0.625 Remote Similarity NPC48079
0.625 Remote Similarity NPC472313
0.6237 Remote Similarity NPC470145
0.6226 Remote Similarity NPC91604
0.6224 Remote Similarity NPC175419
0.6214 Remote Similarity NPC476753
0.6214 Remote Similarity NPC476752
0.6211 Remote Similarity NPC287452
0.6207 Remote Similarity NPC221196
0.6207 Remote Similarity NPC39485
0.6204 Remote Similarity NPC50815
0.6196 Remote Similarity NPC478130
0.6196 Remote Similarity NPC254509
0.6196 Remote Similarity NPC477508
0.6196 Remote Similarity NPC49168
0.6196 Remote Similarity NPC145552
0.6196 Remote Similarity NPC304499
0.6196 Remote Similarity NPC196358
0.6196 Remote Similarity NPC48795
0.6196 Remote Similarity NPC5046
0.6195 Remote Similarity NPC79238
0.6195 Remote Similarity NPC474459
0.6186 Remote Similarity NPC99905
0.6186 Remote Similarity NPC470593
0.6186 Remote Similarity NPC470594
0.6186 Remote Similarity NPC96080
0.6186 Remote Similarity NPC208118
0.6182 Remote Similarity NPC195841
0.6182 Remote Similarity NPC233256
0.6182 Remote Similarity NPC36497
0.618 Remote Similarity NPC472741
0.617 Remote Similarity NPC476233
0.6163 Remote Similarity NPC209686
0.6163 Remote Similarity NPC236099
0.6163 Remote Similarity NPC249078
0.6154 Remote Similarity NPC164045
0.6154 Remote Similarity NPC475887
0.6147 Remote Similarity NPC474583
0.614 Remote Similarity NPC474452
0.6132 Remote Similarity NPC140300
0.6129 Remote Similarity NPC70982
0.6129 Remote Similarity NPC273366
0.6129 Remote Similarity NPC230704
0.6129 Remote Similarity NPC200243
0.6129 Remote Similarity NPC317242
0.6122 Remote Similarity NPC246956
0.6121 Remote Similarity NPC28280
0.6121 Remote Similarity NPC304646
0.6111 Remote Similarity NPC321732
0.6111 Remote Similarity NPC324607
0.6111 Remote Similarity NPC107919
0.6111 Remote Similarity NPC99264
0.6111 Remote Similarity NPC129829
0.6111 Remote Similarity NPC66407
0.6111 Remote Similarity NPC254037
0.6106 Remote Similarity NPC287764
0.6106 Remote Similarity NPC472359
0.6102 Remote Similarity NPC35037
0.61 Remote Similarity NPC270957
0.61 Remote Similarity NPC171698
0.61 Remote Similarity NPC321340
0.61 Remote Similarity NPC56107
0.61 Remote Similarity NPC119633
0.6091 Remote Similarity NPC212874
0.6087 Remote Similarity NPC472506
0.6082 Remote Similarity NPC257962
0.6082 Remote Similarity NPC469745
0.6071 Remote Similarity NPC162685
0.6064 Remote Similarity NPC163597
0.6055 Remote Similarity NPC247060
0.6044 Remote Similarity NPC231945
0.6044 Remote Similarity NPC192192
0.6044 Remote Similarity NPC282454
0.6042 Remote Similarity NPC211322
0.604 Remote Similarity NPC320478
0.6023 Remote Similarity NPC472946
0.6022 Remote Similarity NPC472854
0.602 Remote Similarity NPC475388
0.6 Remote Similarity NPC476498
0.6 Remote Similarity NPC264602
0.6 Remote Similarity NPC128951
0.6 Remote Similarity NPC105208
0.6 Remote Similarity NPC302578
0.6 Remote Similarity NPC280710
0.6 Remote Similarity NPC257191
0.6 Remote Similarity NPC475031
0.6 Remote Similarity NPC95958
0.6 Remote Similarity NPC192046
0.6 Remote Similarity NPC243985
0.6 Remote Similarity NPC185915
0.6 Remote Similarity NPC476754
0.6 Remote Similarity NPC474756
0.6 Remote Similarity NPC331618
0.6 Remote Similarity NPC477227
0.6 Remote Similarity NPC56796
0.5984 Remote Similarity NPC296686
0.5983 Remote Similarity NPC165396
0.598 Remote Similarity NPC283751

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC21035 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
0.7812 Intermediate Similarity NPD7920 Phase 3
0.7812 Intermediate Similarity NPD7919 Phase 3
0.7732 Intermediate Similarity NPD8088 Phase 1
0.7312 Intermediate Similarity NPD8308 Discontinued
0.6574 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6404 Remote Similarity NPD4787 Phase 1
0.633 Remote Similarity NPD6920 Discontinued
0.6321 Remote Similarity NPD8418 Phase 2
0.6283 Remote Similarity NPD7336 Phase 2
0.6283 Remote Similarity NPD7335 Phase 2
0.6283 Remote Similarity NPD7337 Clinical (unspecified phase)
0.625 Remote Similarity NPD7991 Discontinued
0.6222 Remote Similarity NPD4244 Approved
0.6222 Remote Similarity NPD4245 Approved
0.6216 Remote Similarity NPD6415 Discontinued
0.618 Remote Similarity NPD6705 Phase 1
0.6147 Remote Similarity NPD7911 Approved
0.6147 Remote Similarity NPD7986 Approved
0.6147 Remote Similarity NPD7912 Approved
0.6147 Remote Similarity NPD7987 Approved
0.6121 Remote Similarity NPD7755 Approved
0.6121 Remote Similarity NPD7754 Approved
0.6111 Remote Similarity NPD3698 Phase 2
0.6111 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6087 Remote Similarity NPD8298 Phase 2
0.6071 Remote Similarity NPD8174 Phase 2
0.6036 Remote Similarity NPD8040 Discontinued
0.6 Remote Similarity NPD5771 Approved
0.5982 Remote Similarity NPD7990 Approved
0.5982 Remote Similarity NPD7989 Approved
0.5978 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5978 Remote Similarity NPD4808 Clinical (unspecified phase)
0.587 Remote Similarity NPD4789 Approved
0.5865 Remote Similarity NPD6700 Approved
0.5865 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5851 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5816 Remote Similarity NPD6928 Phase 2
0.581 Remote Similarity NPD6703 Approved
0.581 Remote Similarity NPD6702 Approved
0.5761 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5761 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5729 Remote Similarity NPD6117 Approved
0.5726 Remote Similarity NPD8077 Approved
0.5726 Remote Similarity NPD8078 Approved
0.5714 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5701 Remote Similarity NPD2636 Clinical (unspecified phase)
0.5701 Remote Similarity NPD2637 Approved
0.567 Remote Similarity NPD6116 Phase 1
0.5667 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5625 Remote Similarity NPD6942 Approved
0.5625 Remote Similarity NPD7339 Approved
0.5612 Remote Similarity NPD6114 Approved
0.5612 Remote Similarity NPD6697 Approved
0.5612 Remote Similarity NPD6115 Approved
0.5612 Remote Similarity NPD4776 Phase 2
0.5612 Remote Similarity NPD6118 Approved
0.5612 Remote Similarity NPD4777 Suspended

Structure

External Identifiers

PubChem CID   260439
ChEMBL   CHEMBL3348842
ZINC  

Physicochemical Properties

Molecular Weight:  402.36
ALogP:  -0.1163
MLogP:  3.99
XLogP:  7.024
# Rotatable Bonds:  11
Polar Surface Area:  44.29
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  29

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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