Natural Product: NPC174803

Natural Product ID:  NPC174803
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H40N2
Standard InCHIKey:  ZKTFUNZCYRUILZ-XVMYYXKMSA-N
Standard InCHI:  InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24+,25+/m0/s1
Canonical SMILES:  C1CN[C@@H]2C[C@H]3[C@H]([C@@H]2/C=C/C=C/[C@@H]2[C@H](NC1)C[C@H]1[C@H]2CCCC1)CCCC3
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
NPO33415 neopetrosia cf exigua Species Petrosiidae Eukaryota PMID[25585025]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT371 Cell Line UO-31 Homo sapiens GI50 = 3000 nM 27017114
NPT399 Cell Line SF-295 Homo sapiens GI50 = 800 nM 18676881
NPT376 Cell Line A498 Homo sapiens GI50 = 2900 nM 19785430

  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 NPC174803 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
1.0 High Similarity NPC259989
0.8028 Intermediate Similarity NPC472544
0.7683 Intermediate Similarity NPC329782
0.7683 Intermediate Similarity NPC152039
0.7683 Intermediate Similarity NPC118329
0.759 Intermediate Similarity NPC472312
0.7561 Intermediate Similarity NPC12035
0.747 Intermediate Similarity NPC474122
0.7229 Intermediate Similarity NPC211322
0.7126 Intermediate Similarity NPC24733
0.7073 Intermediate Similarity NPC7214
0.7011 Intermediate Similarity NPC471867
0.7 Intermediate Similarity NPC21773
0.6951 Remote Similarity NPC125828
0.6897 Remote Similarity NPC171639
0.6829 Remote Similarity NPC476904
0.679 Remote Similarity NPC265789
0.6782 Remote Similarity NPC283277
0.6566 Remote Similarity NPC58200
0.6538 Remote Similarity NPC476559
0.6533 Remote Similarity NPC231129
0.6447 Remote Similarity NPC82919
0.6437 Remote Similarity NPC57599
0.6404 Remote Similarity NPC215474
0.6265 Remote Similarity NPC472543
0.625 Remote Similarity NPC469970
0.6237 Remote Similarity NPC43308
0.6211 Remote Similarity NPC84171
0.62 Remote Similarity NPC135799
0.6162 Remote Similarity NPC167419
0.6162 Remote Similarity NPC474164
0.6154 Remote Similarity NPC21667
0.6139 Remote Similarity NPC118275
0.6125 Remote Similarity NPC53276
0.6104 Remote Similarity NPC472830
0.6095 Remote Similarity NPC159367
0.6024 Remote Similarity NPC271640
0.6022 Remote Similarity NPC147513
0.602 Remote Similarity NPC476754
0.6 Remote Similarity NPC474086
0.5957 Remote Similarity NPC157479
0.5922 Remote Similarity NPC176012
0.5918 Remote Similarity NPC476752
0.5918 Remote Similarity NPC476753
0.5875 Remote Similarity NPC219621
0.5851 Remote Similarity NPC152684
0.5851 Remote Similarity NPC75810
0.5833 Remote Similarity NPC472313
0.5825 Remote Similarity NPC474582
0.58 Remote Similarity NPC329430
0.5789 Remote Similarity NPC56107
0.5789 Remote Similarity NPC166458
0.5784 Remote Similarity NPC91604
0.578 Remote Similarity NPC474459
0.578 Remote Similarity NPC79238
0.5755 Remote Similarity NPC233256
0.5755 Remote Similarity NPC230677
0.5755 Remote Similarity NPC195841
0.573 Remote Similarity NPC25110
0.5727 Remote Similarity NPC474452
0.5699 Remote Similarity NPC471868
0.5696 Remote Similarity NPC469769
0.5658 Remote Similarity NPC472828
0.5644 Remote Similarity NPC272732
0.5644 Remote Similarity NPC311164
0.5625 Remote Similarity NPC472827
0.5625 Remote Similarity NPC21781
0.5607 Remote Similarity NPC474695
0.5604 Remote Similarity NPC473446
0.5604 Remote Similarity NPC473695

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC174803 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
0.7 Intermediate Similarity NPD5365 Phase 2
0.6737 Remote Similarity NPD1738 Approved
0.6237 Remote Similarity NPD4145 Approved
0.6237 Remote Similarity NPD4146 Approved
0.6164 Remote Similarity NPD3722 Approved
0.6164 Remote Similarity NPD3721 Approved
0.6042 Remote Similarity NPD5915 Approved
0.5979 Remote Similarity NPD4543 Discontinued
0.5895 Remote Similarity NPD3426 Approved
0.5895 Remote Similarity NPD3428 Approved
0.5888 Remote Similarity NPD8010 Approved
0.5888 Remote Similarity NPD8009 Approved
0.5859 Remote Similarity NPD735 Approved
0.5859 Remote Similarity NPD736 Approved
0.5844 Remote Similarity NPD628 Phase 3
0.5844 Remote Similarity NPD625 Approved
0.5844 Remote Similarity NPD627 Approved
0.5844 Remote Similarity NPD626 Phase 3
0.58 Remote Similarity NPD5554 Approved
0.5729 Remote Similarity NPD2002 Discontinued
0.5699 Remote Similarity NPD4169 Approved
0.5699 Remote Similarity NPD4170 Approved
0.5699 Remote Similarity NPD4701 Clinical (unspecified phase)
0.5686 Remote Similarity NPD713 Clinical (unspecified phase)
0.5686 Remote Similarity NPD528 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10248478
ChEMBL   CHEMBL3577062
ZINC  

Physicochemical Properties

Molecular Weight:  368.32
ALogP:  -1.7258
MLogP:  3.99
XLogP:  6.366
# Rotatable Bonds:  0
Polar Surface Area:  24.06
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  27

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs