Natural Product: NPC477739

Natural Product ID:  NPC477739
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H27NO
Standard InCHIKey:  PDLPLWDSKGNXJE-IBPCWRJOSA-N
Standard InCHI:  InChI=1S/C16H27NO/c1-10(2)12-8-15(3)13-5-6-16(4,17-9-18)14(15)7-11(12)13/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13-,14+,15+,16+/m1/s1
Canonical SMILES:  OC=N[C@@]1(C)CC[C@H]2[C@]3([C@@H]1C[C@@H]2[C@@H](C3)C(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 = 65 % 24200393
NPT139 Cell Line HT-29 Homo sapiens IC50 = 6800 nM 24200393
NPT91 Cell Line KB Homo sapiens IC50 = 2400 nM 24200393
NPT83 Cell Line MCF7 Homo sapiens IC50 = 650 nM 24200393
NPT165 Cell Line HeLa Homo sapiens IC50 = 130 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 NPC477739 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 NPC477740
0.7794 Intermediate Similarity NPC124384
0.7424 Intermediate Similarity NPC89921
0.7391 Intermediate Similarity NPC476288
0.7313 Intermediate Similarity NPC476682
0.7097 Intermediate Similarity NPC475272
0.7042 Intermediate Similarity NPC245223
0.7 Intermediate Similarity NPC476135
0.6711 Remote Similarity NPC476308
0.6622 Remote Similarity NPC476329
0.6575 Remote Similarity NPC472831
0.6562 Remote Similarity NPC472828
0.6471 Remote Similarity NPC21781
0.6429 Remote Similarity NPC474435
0.6429 Remote Similarity NPC474027
0.6111 Remote Similarity NPC53276
0.6098 Remote Similarity NPC192456
0.6098 Remote Similarity NPC257962
0.6094 Remote Similarity NPC472829
0.6053 Remote Similarity NPC120167
0.6053 Remote Similarity NPC473442
0.6027 Remote Similarity NPC469970
0.6 Remote Similarity NPC271640
0.6 Remote Similarity NPC152211
0.6 Remote Similarity NPC28755
0.5972 Remote Similarity NPC475755
0.593 Remote Similarity NPC56107
0.5921 Remote Similarity NPC138409
0.5909 Remote Similarity NPC212905
0.5862 Remote Similarity NPC21035
0.5814 Remote Similarity NPC152684
0.5769 Remote Similarity NPC110615
0.5735 Remote Similarity NPC32222
0.5735 Remote Similarity NPC202146
0.5733 Remote Similarity NPC37792
0.5714 Remote Similarity NPC109533
0.5679 Remote Similarity NPC25110
0.5634 Remote Similarity NPC476735
0.5616 Remote Similarity NPC219621
0.5616 Remote Similarity NPC147524

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477739 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
0.6515 Remote Similarity NPD625 Approved
0.6515 Remote Similarity NPD628 Phase 3
0.6515 Remote Similarity NPD626 Phase 3
0.6515 Remote Similarity NPD627 Approved
0.6 Remote Similarity NPD6705 Phase 1
0.5667 Remote Similarity NPD6934 Discontinued
0.5663 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5652 Remote Similarity NPD5771 Approved

Structure

External Identifiers

PubChem CID   72945679
ChEMBL   CHEMBL3087825
ZINC  

Physicochemical Properties

Molecular Weight:  249.21
ALogP:  1.0632
MLogP:  3
XLogP:  5.228
# Rotatable Bonds:  7
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  18

Download Data

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Biological Activities  
Similar NPs/Drugs