Natural Product: NPC171639

Natural Product ID:  NPC171639
Common Name:   Plakinamine I
IUPAC Name:  
Synonyms:   Plakinamine I
Molecular Formula:   C31H50N2
Standard InCHIKey:  DDLGAIMIRZSOGX-AEMRNUKGSA-N
Standard InCHI:  InChI=1S/C31H50N2/c1-19(2)23-12-15-33-27(23)16-20(3)29-28(33)18-26-24-9-8-21-17-22(32(6)7)10-13-30(21,4)25(24)11-14-31(26,29)5/h9,20-22,25-29H,8,10-18H2,1-7H3/t20-,21+,22-,25+,26+,27-,28+,29+,30+,31+/m1/s1
Canonical SMILES:  C[C@@H]1C[C@H]2N([C@@H]3[C@H]1[C@@]1(C)CC[C@H]4C(=CC[C@@H]5[C@]4(C)CC[C@H](C5)N(C)C)[C@@H]1C3)CCC2=C(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
NPO17725 Corticium niger Species Plakinidae Eukaryota Philippines PMID[14695791]
NPO17725 Corticium niger Species Plakinidae Eukaryota PMID[25338277]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 10600 nM 26042639
NPT2 Others Unspecified GI50 = 1400 nM 20813436

  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 NPC171639 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
0.9091 High Similarity NPC7214
0.8659 High Similarity NPC472312
0.859 High Similarity NPC476904
0.8571 High Similarity NPC21773
0.8537 High Similarity NPC152039
0.8537 High Similarity NPC118329
0.8537 High Similarity NPC329782
0.8415 Intermediate Similarity NPC12035
0.8333 Intermediate Similarity NPC265789
0.8313 Intermediate Similarity NPC474122
0.7857 Intermediate Similarity NPC211322
0.7805 Intermediate Similarity NPC125828
0.7791 Intermediate Similarity NPC215474
0.7684 Intermediate Similarity NPC91604
0.7528 Intermediate Similarity NPC147513
0.7444 Intermediate Similarity NPC157479
0.7333 Intermediate Similarity NPC24733
0.7191 Intermediate Similarity NPC283277
0.7157 Intermediate Similarity NPC46981
0.7143 Intermediate Similarity NPC152684
0.7079 Intermediate Similarity NPC90150
0.7065 Intermediate Similarity NPC166458
0.6957 Remote Similarity NPC75810
0.6931 Remote Similarity NPC58200
0.6923 Remote Similarity NPC21781
0.6897 Remote Similarity NPC259989
0.6897 Remote Similarity NPC174803
0.6809 Remote Similarity NPC43308
0.68 Remote Similarity NPC140685
0.6774 Remote Similarity NPC311769
0.6774 Remote Similarity NPC182106
0.6768 Remote Similarity NPC476903
0.675 Remote Similarity NPC219621
0.6731 Remote Similarity NPC86906
0.6703 Remote Similarity NPC257962
0.67 Remote Similarity NPC474164
0.6667 Remote Similarity NPC474582
0.6636 Remote Similarity NPC472313
0.6635 Remote Similarity NPC212874
0.6604 Remote Similarity NPC159367
0.6588 Remote Similarity NPC138409
0.6588 Remote Similarity NPC184919
0.6585 Remote Similarity NPC53276
0.6571 Remote Similarity NPC474695
0.6562 Remote Similarity NPC259252
0.6559 Remote Similarity NPC21667
0.6535 Remote Similarity NPC167419
0.6517 Remote Similarity NPC476308
0.6514 Remote Similarity NPC474452
0.6506 Remote Similarity NPC469970
0.6465 Remote Similarity NPC93027
0.6442 Remote Similarity NPC176012
0.6436 Remote Similarity NPC289140
0.6429 Remote Similarity NPC37792
0.6429 Remote Similarity NPC84171
0.6422 Remote Similarity NPC474459
0.6422 Remote Similarity NPC79238
0.642 Remote Similarity NPC317778
0.64 Remote Similarity NPC476754
0.6386 Remote Similarity NPC476559
0.6375 Remote Similarity NPC472830
0.6375 Remote Similarity NPC231129
0.6355 Remote Similarity NPC25340
0.6337 Remote Similarity NPC272732
0.6337 Remote Similarity NPC311164
0.6322 Remote Similarity NPC120167
0.6322 Remote Similarity NPC473442
0.6316 Remote Similarity NPC471867
0.6296 Remote Similarity NPC82919
0.6286 Remote Similarity NPC471083
0.6286 Remote Similarity NPC50815
0.6286 Remote Similarity NPC152718
0.6279 Remote Similarity NPC271640
0.625 Remote Similarity NPC275686
0.625 Remote Similarity NPC135799
0.6239 Remote Similarity NPC95920
0.6239 Remote Similarity NPC85001
0.6239 Remote Similarity NPC253645
0.6239 Remote Similarity NPC147835
0.6226 Remote Similarity NPC241879
0.6216 Remote Similarity NPC476498
0.6214 Remote Similarity NPC140300
0.6207 Remote Similarity NPC245223
0.6207 Remote Similarity NPC124384
0.6203 Remote Similarity NPC123194
0.6173 Remote Similarity NPC469769
0.6173 Remote Similarity NPC324944
0.6162 Remote Similarity NPC249312
0.6154 Remote Similarity NPC472828
0.6139 Remote Similarity NPC476752
0.6139 Remote Similarity NPC476753
0.6134 Remote Similarity NPC48886
0.6134 Remote Similarity NPC265275
0.6134 Remote Similarity NPC94881
0.6132 Remote Similarity NPC226509
0.6132 Remote Similarity NPC247060
0.6111 Remote Similarity NPC233256
0.6111 Remote Similarity NPC55462
0.6111 Remote Similarity NPC195841
0.6106 Remote Similarity NPC476499
0.6098 Remote Similarity NPC474455
0.6098 Remote Similarity NPC474420
0.6098 Remote Similarity NPC472827
0.6098 Remote Similarity NPC474454
0.6075 Remote Similarity NPC474583
0.6075 Remote Similarity NPC90538
0.6071 Remote Similarity NPC474086
0.6071 Remote Similarity NPC145715
0.6071 Remote Similarity NPC56796
0.6071 Remote Similarity NPC472544
0.6067 Remote Similarity NPC476329
0.6058 Remote Similarity NPC184033
0.6053 Remote Similarity NPC246904
0.6049 Remote Similarity NPC173815
0.6049 Remote Similarity NPC475696
0.6049 Remote Similarity NPC474415
0.6049 Remote Similarity NPC470370
0.6049 Remote Similarity NPC474528
0.6049 Remote Similarity NPC470369
0.6038 Remote Similarity NPC474001
0.6038 Remote Similarity NPC118275
0.6036 Remote Similarity NPC63511
0.6024 Remote Similarity NPC311809
0.6019 Remote Similarity NPC469958
0.6019 Remote Similarity NPC475239
0.6018 Remote Similarity NPC478137
0.6 Remote Similarity NPC469770
0.6 Remote Similarity NPC473959
0.5978 Remote Similarity NPC25110
0.5963 Remote Similarity NPC230677
0.5957 Remote Similarity NPC57599
0.5955 Remote Similarity NPC472543
0.5949 Remote Similarity NPC127944
0.5926 Remote Similarity NPC318036
0.5922 Remote Similarity NPC243985
0.5922 Remote Similarity NPC280710
0.5913 Remote Similarity NPC304646
0.5913 Remote Similarity NPC28280
0.5904 Remote Similarity NPC475716
0.5872 Remote Similarity NPC119329
0.5862 Remote Similarity NPC473573
0.5859 Remote Similarity NPC56107
0.5854 Remote Similarity NPC474457
0.5844 Remote Similarity NPC17518
0.5844 Remote Similarity NPC22765
0.5816 Remote Similarity NPC116881
0.5816 Remote Similarity NPC57163
0.5795 Remote Similarity NPC176107
0.5794 Remote Similarity NPC128698
0.5794 Remote Similarity NPC239768
0.5789 Remote Similarity NPC80834
0.5789 Remote Similarity NPC469968
0.5769 Remote Similarity NPC200129
0.5769 Remote Similarity NPC201713
0.5755 Remote Similarity NPC240650
0.5752 Remote Similarity NPC287764
0.5752 Remote Similarity NPC472359
0.573 Remote Similarity NPC20610
0.5714 Remote Similarity NPC152211
0.5714 Remote Similarity NPC28755
0.5688 Remote Similarity NPC476755
0.5688 Remote Similarity NPC239854
0.5682 Remote Similarity NPC474456
0.5682 Remote Similarity NPC92327
0.5667 Remote Similarity NPC182815
0.5667 Remote Similarity NPC472831
0.5636 Remote Similarity NPC473254
0.5625 Remote Similarity NPC473962
0.562 Remote Similarity NPC478138
0.5618 Remote Similarity NPC476135
0.561 Remote Similarity NPC470893
0.5604 Remote Similarity NPC282593
0.5604 Remote Similarity NPC475728
0.5604 Remote Similarity NPC35734
0.5604 Remote Similarity NPC159577
0.56 Remote Similarity NPC76283

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC171639 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
0.6628 Remote Similarity NPD5365 Phase 2
0.6322 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6322 Remote Similarity NPD6939 Phase 2
0.5962 Remote Similarity NPD5963 Phase 2
0.5962 Remote Similarity NPD5964 Phase 2
0.5962 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5957 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5929 Remote Similarity NPD7335 Phase 2
0.5929 Remote Similarity NPD7336 Phase 2
0.5929 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5922 Remote Similarity NPD5771 Approved
0.5897 Remote Similarity NPD5793 Discontinued
0.5875 Remote Similarity NPD3727 Discontinued
0.5804 Remote Similarity NPD8010 Approved
0.5804 Remote Similarity NPD8009 Approved
0.5776 Remote Similarity NPD7755 Approved
0.5776 Remote Similarity NPD7754 Approved
0.5769 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5769 Remote Similarity NPD4834 Discontinued

Structure

External Identifiers

PubChem CID   11751317
ChEMBL   CHEMBL468873
ZINC  

Physicochemical Properties

Molecular Weight:  450.40
ALogP:  2.977
MLogP:  4.65
XLogP:  7.041
# Rotatable Bonds:  8
Polar Surface Area:  6.48
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  33

Download Data

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