Natural Product: NPC93630

Natural Product ID:  NPC93630
Common Name:   Xestospongin B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H52N2O3
Standard InCHIKey:  VJEURJNEIZLTJG-JEZHGSKMSA-N
Standard InCHI:  InChI=1S/C29H52N2O3/c1-23-22-31-19-10-13-24-12-6-2-3-7-14-25-16-21-30-20-11-18-29(32,28(30)33-25)17-9-5-4-8-15-26(23)34-27(24)31/h23-28,32H,2-22H2,1H3/t23-,24-,25+,26+,27-,28-,29+/m1/s1
Canonical SMILES:  C[C@@H]1CN2CCC[C@@H]3[C@H]2O[C@H]1CCCCCC[C@]1(O)CCCN2[C@@H]1O[C@@H](CCCCCC3)CC2
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
NPO32702 xestospongia sp. Species Petrosiidae Eukaryota Caledonian PMID[1453184]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens ED50 = 2.5 ug/ml 24893224
NPT137 Cell Line L1210 Mus musculus ED50 = 2 ug/ml 24893224

  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 NPC93630 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
0.9868 High Similarity NPC31313
0.9868 High Similarity NPC149908
0.9868 High Similarity NPC288415
0.9868 High Similarity NPC45906
0.961 High Similarity NPC81006
0.9103 High Similarity NPC90839
0.8553 High Similarity NPC255050
0.8553 High Similarity NPC127553
0.6709 Remote Similarity NPC112398
0.6702 Remote Similarity NPC168017
0.663 Remote Similarity NPC124359
0.6562 Remote Similarity NPC178632
0.6292 Remote Similarity NPC477002
0.6176 Remote Similarity NPC313821
0.6129 Remote Similarity NPC471420
0.6071 Remote Similarity NPC233034
0.6 Remote Similarity NPC238646
0.596 Remote Similarity NPC470284
0.5952 Remote Similarity NPC471419
0.5952 Remote Similarity NPC163134
0.5922 Remote Similarity NPC470382
0.5922 Remote Similarity NPC119225
0.5922 Remote Similarity NPC25033
0.5922 Remote Similarity NPC476261
0.5922 Remote Similarity NPC471635
0.5914 Remote Similarity NPC150557
0.5905 Remote Similarity NPC220111
0.5888 Remote Similarity NPC314387
0.5862 Remote Similarity NPC126664
0.5862 Remote Similarity NPC34291
0.5859 Remote Similarity NPC470282
0.5843 Remote Similarity NPC476696
0.5843 Remote Similarity NPC476694
0.5843 Remote Similarity NPC476695
0.581 Remote Similarity NPC91036
0.5802 Remote Similarity NPC293551
0.5769 Remote Similarity NPC155985
0.5726 Remote Similarity NPC475887
0.5701 Remote Similarity NPC471628
0.5701 Remote Similarity NPC56298
0.57 Remote Similarity NPC52533
0.5696 Remote Similarity NPC243635
0.5696 Remote Similarity NPC151004
0.5696 Remote Similarity NPC228980
0.5682 Remote Similarity NPC171850
0.5673 Remote Similarity NPC470283
0.5663 Remote Similarity NPC471421
0.5663 Remote Similarity NPC233364
0.5648 Remote Similarity NPC144714
0.5648 Remote Similarity NPC100810
0.5644 Remote Similarity NPC322966
0.5636 Remote Similarity NPC212874
0.5632 Remote Similarity NPC474402
0.5631 Remote Similarity NPC145707
0.563 Remote Similarity NPC99905
0.563 Remote Similarity NPC96080
0.563 Remote Similarity NPC208118
0.5618 Remote Similarity NPC473419
0.5618 Remote Similarity NPC475127
0.5618 Remote Similarity NPC475715
0.5618 Remote Similarity NPC268922

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC93630 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
0.6262 Remote Similarity NPD8140 Approved
0.6176 Remote Similarity NPD3191 Approved
0.6176 Remote Similarity NPD3189 Approved
0.6176 Remote Similarity NPD3190 Approved
0.6174 Remote Similarity NPD8347 Approved
0.6174 Remote Similarity NPD8345 Approved
0.6174 Remote Similarity NPD8346 Approved
0.6111 Remote Similarity NPD8307 Discontinued
0.6071 Remote Similarity NPD9440 Discontinued
0.5974 Remote Similarity NPD7348 Clinical (unspecified phase)
0.5963 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5888 Remote Similarity NPD3182 Approved
0.5888 Remote Similarity NPD3184 Approved
0.5888 Remote Similarity NPD3183 Approved
0.5888 Remote Similarity NPD3185 Approved
0.5862 Remote Similarity NPD9443 Clinical (unspecified phase)
0.5843 Remote Similarity NPD7535 Discontinued
0.5833 Remote Similarity NPD883 Phase 2
0.5833 Remote Similarity NPD882 Phase 2
0.5806 Remote Similarity NPD8143 Approved
0.5806 Remote Similarity NPD8144 Approved
0.5804 Remote Similarity NPD8087 Discontinued
0.573 Remote Similarity NPD2696 Approved
0.573 Remote Similarity NPD2697 Approved
0.573 Remote Similarity NPD2695 Approved
0.573 Remote Similarity NPD2694 Approved
0.5714 Remote Similarity NPD393 Approved
0.5714 Remote Similarity NPD9022 Phase 2
0.5714 Remote Similarity NPD355 Phase 2
0.5714 Remote Similarity NPD9024 Phase 2
0.5701 Remote Similarity NPD4838 Approved
0.5701 Remote Similarity NPD4836 Approved
0.5701 Remote Similarity NPD4837 Approved
0.5701 Remote Similarity NPD4835 Approved
0.5696 Remote Similarity NPD1823 Approved
0.5696 Remote Similarity NPD1822 Approved
0.5696 Remote Similarity NPD1821 Approved
0.5688 Remote Similarity NPD7986 Approved
0.5688 Remote Similarity NPD7911 Approved
0.5688 Remote Similarity NPD7912 Approved
0.5688 Remote Similarity NPD7987 Approved
0.5636 Remote Similarity NPD3710 Phase 2
0.5625 Remote Similarity NPD312 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10390264
ChEMBL   CHEMBL516249
ZINC  

Physicochemical Properties

Molecular Weight:  476.40
ALogP:  -3.7113
MLogP:  4.1
XLogP:  6.258
# Rotatable Bonds:  2
Polar Surface Area:  45.17
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  34

Download Data

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Similar NPs/Drugs