Natural Product: NPC477740

Natural Product ID:  NPC477740
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H27NO
Standard InCHIKey:  ZMNALZIXBKIMDE-XFHWEBQZSA-N
Standard InCHI:  InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14-,15-,16-/m0/s1
Canonical SMILES:  OC=N[C@H]1[C@@]2(C)CC[C@H]3[C@]1(C)C[C@H]([C@H]3C2)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
NPO33586 Phyllidia coelestis Species Phyllidiidae Eukaryota PMID[24200393]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 25 % 24200393
NPT139 Cell Line HT-29 Homo sapiens Inhibition = 35 % 24200393
NPT91 Cell Line KB Homo sapiens IC50 = 1200 nM 24200393
NPT83 Cell Line MCF7 Homo sapiens IC50 = 8200 nM 24200393
NPT165 Cell Line HeLa Homo sapiens IC50 = 70 nM 24200393

  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 NPC477740 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
0.8852 High Similarity NPC477739
0.8769 High Similarity NPC124384
0.7941 Intermediate Similarity NPC245223
0.7576 Intermediate Similarity NPC89921
0.7541 Intermediate Similarity NPC472828
0.7536 Intermediate Similarity NPC476288
0.7463 Intermediate Similarity NPC476682
0.7385 Intermediate Similarity NPC21781
0.7143 Intermediate Similarity NPC476135
0.6957 Remote Similarity NPC53276
0.6944 Remote Similarity NPC472831
0.6857 Remote Similarity NPC469970
0.6849 Remote Similarity NPC473442
0.6849 Remote Similarity NPC120167
0.6842 Remote Similarity NPC476308
0.6835 Remote Similarity NPC257962
0.6806 Remote Similarity NPC271640
0.6757 Remote Similarity NPC476329
0.6719 Remote Similarity NPC475272
0.6625 Remote Similarity NPC192456
0.6571 Remote Similarity NPC474027
0.6571 Remote Similarity NPC474435
0.6548 Remote Similarity NPC21035
0.6533 Remote Similarity NPC110615
0.6506 Remote Similarity NPC152684
0.6429 Remote Similarity NPC56107
0.642 Remote Similarity NPC109533
0.641 Remote Similarity NPC25110
0.6154 Remote Similarity NPC476904
0.6143 Remote Similarity NPC28755
0.6143 Remote Similarity NPC152211
0.6111 Remote Similarity NPC475755
0.6104 Remote Similarity NPC21773
0.6081 Remote Similarity NPC37792
0.6061 Remote Similarity NPC212905
0.6053 Remote Similarity NPC138409
0.6024 Remote Similarity NPC90150
0.6 Remote Similarity NPC476735
0.5972 Remote Similarity NPC219621
0.5952 Remote Similarity NPC283277
0.5914 Remote Similarity NPC184033
0.5882 Remote Similarity NPC323180
0.5875 Remote Similarity NPC125828
0.5862 Remote Similarity NPC166458
0.5814 Remote Similarity NPC175419
0.5806 Remote Similarity NPC476903
0.5802 Remote Similarity NPC7214
0.5778 Remote Similarity NPC312637
0.5773 Remote Similarity NPC474583
0.5765 Remote Similarity NPC215474
0.5761 Remote Similarity NPC243985
0.5761 Remote Similarity NPC280710
0.5758 Remote Similarity NPC472829
0.5753 Remote Similarity NPC218585
0.5753 Remote Similarity NPC71460
0.5753 Remote Similarity NPC148174
0.5747 Remote Similarity NPC24733
0.5747 Remote Similarity NPC147513
0.5747 Remote Similarity NPC34811
0.5745 Remote Similarity NPC292819
0.5745 Remote Similarity NPC473537
0.5745 Remote Similarity NPC167419
0.5714 Remote Similarity NPC318036
0.5699 Remote Similarity NPC272732
0.5699 Remote Similarity NPC311164
0.5696 Remote Similarity NPC265789
0.5684 Remote Similarity NPC475249
0.5684 Remote Similarity NPC252564
0.5682 Remote Similarity NPC171698
0.5682 Remote Similarity NPC119633
0.5682 Remote Similarity NPC321340
0.5682 Remote Similarity NPC270957
0.5676 Remote Similarity NPC114891
0.567 Remote Similarity NPC471083
0.5667 Remote Similarity NPC323156
0.5667 Remote Similarity NPC135005
0.5647 Remote Similarity NPC329782
0.5641 Remote Similarity NPC184919
0.5625 Remote Similarity NPC275686
0.5625 Remote Similarity NPC201712
0.5618 Remote Similarity NPC43308
0.5618 Remote Similarity NPC320478
0.5612 Remote Similarity NPC241879
0.56 Remote Similarity NPC69149
0.56 Remote Similarity NPC25340

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477740 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
0.6375 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6351 Remote Similarity NPD6705 Phase 1
0.6322 Remote Similarity NPD6934 Discontinued
0.6111 Remote Similarity NPD5771 Approved
0.6111 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5957 Remote Similarity NPD8418 Phase 2
0.5781 Remote Similarity NPD872 Approved
0.5781 Remote Similarity NPD874 Approved
0.5745 Remote Similarity NPD7919 Phase 3
0.5745 Remote Similarity NPD7920 Phase 3
0.5714 Remote Similarity NPD626 Phase 3
0.5714 Remote Similarity NPD627 Approved
0.5714 Remote Similarity NPD625 Approved
0.5714 Remote Similarity NPD628 Phase 3
0.5684 Remote Similarity NPD8088 Phase 1

Structure

External Identifiers

PubChem CID   76313606
ChEMBL   CHEMBL3087824
ZINC  

Physicochemical Properties

Molecular Weight:  249.21
ALogP:  1.1182
MLogP:  3
XLogP:  5.091
# Rotatable Bonds:  7
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  18

Download Data

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