Natural Product: NPC90839

Natural Product ID:  NPC90839
Common Name:   n.a.
IUPAC Name:  
Synonyms:   (+)-7-Hydroxyxestospongin A
Molecular Formula:   C28H50N2O3
Standard InCHIKey:  GZPZPDSNGIBVLB-SIOWMNFYSA-N
Standard InCHI:  InChI=1S/C28H50N2O3/c31-24-20-23-11-6-2-4-8-13-25-15-18-29-17-9-12-22(27(29)32-25)10-5-1-3-7-14-26-16-19-30(21-24)28(23)33-26/h22-28,31H,1-21H2/t22-,23-,24+,25-,26-,27+,28+/m1/s1
Canonical SMILES:  O[C@H]1C[C@H]2CCCCCC[C@@H]3CCN4[C@@H](O3)[C@H](CCCCCC[C@H]3O[C@@H]2N(C1)CC3)CCC4
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 PMID[11908959]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 = 6.4 nM 15921411

  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 NPC90839 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
0.9221 High Similarity NPC288415
0.9221 High Similarity NPC149908
0.9221 High Similarity NPC31313
0.9221 High Similarity NPC45906
0.9103 High Similarity NPC93630
0.8974 High Similarity NPC81006
0.8904 High Similarity NPC255050
0.8904 High Similarity NPC127553
0.72 Intermediate Similarity NPC112398
0.7111 Intermediate Similarity NPC168017
0.6957 Remote Similarity NPC178632
0.6667 Remote Similarity NPC124359
0.6512 Remote Similarity NPC477002
0.6296 Remote Similarity NPC233034
0.6139 Remote Similarity NPC91036
0.61 Remote Similarity NPC119225
0.61 Remote Similarity NPC471635
0.61 Remote Similarity NPC25033
0.61 Remote Similarity NPC476261
0.61 Remote Similarity NPC470382
0.6071 Remote Similarity NPC126664
0.6071 Remote Similarity NPC34291
0.604 Remote Similarity NPC313821
0.5978 Remote Similarity NPC471420
0.5976 Remote Similarity NPC471419
0.5976 Remote Similarity NPC163134
0.5962 Remote Similarity NPC100810
0.5962 Remote Similarity NPC144714
0.5941 Remote Similarity NPC155985
0.5922 Remote Similarity NPC220111
0.5921 Remote Similarity NPC151004
0.5921 Remote Similarity NPC228980
0.5921 Remote Similarity NPC243635
0.5882 Remote Similarity NPC289140
0.5875 Remote Similarity NPC233364
0.5875 Remote Similarity NPC471421
0.5862 Remote Similarity NPC476696
0.5862 Remote Similarity NPC476694
0.5862 Remote Similarity NPC476695
0.5816 Remote Similarity NPC470284
0.5794 Remote Similarity NPC212874
0.5761 Remote Similarity NPC150557
0.5761 Remote Similarity NPC473446
0.5761 Remote Similarity NPC473695
0.5755 Remote Similarity NPC314387
0.5741 Remote Similarity NPC472856
0.5729 Remote Similarity NPC277918
0.5714 Remote Similarity NPC470282
0.5698 Remote Similarity NPC474469
0.5698 Remote Similarity NPC471418
0.5657 Remote Similarity NPC322966
0.5647 Remote Similarity NPC238646
0.5644 Remote Similarity NPC145707
0.5632 Remote Similarity NPC473419
0.5632 Remote Similarity NPC475127
0.5632 Remote Similarity NPC475715
0.5632 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 NPC90839 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
0.6296 Remote Similarity NPD9440 Discontinued
0.6132 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6071 Remote Similarity NPD9443 Clinical (unspecified phase)
0.604 Remote Similarity NPD3189 Approved
0.604 Remote Similarity NPD3190 Approved
0.604 Remote Similarity NPD3191 Approved
0.6 Remote Similarity NPD7348 Clinical (unspecified phase)
0.5981 Remote Similarity NPD8140 Approved
0.5926 Remote Similarity NPD9022 Phase 2
0.5926 Remote Similarity NPD9024 Phase 2
0.5921 Remote Similarity NPD1822 Approved
0.5921 Remote Similarity NPD1823 Approved
0.5921 Remote Similarity NPD1821 Approved
0.5913 Remote Similarity NPD8347 Approved
0.5913 Remote Similarity NPD8346 Approved
0.5913 Remote Similarity NPD8345 Approved
0.5909 Remote Similarity NPD355 Phase 2
0.5862 Remote Similarity NPD7535 Discontinued
0.5844 Remote Similarity NPD312 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8307 Discontinued
0.5824 Remote Similarity NPD8144 Approved
0.5824 Remote Similarity NPD8143 Approved
0.5802 Remote Similarity NPD9455 Approved
0.5755 Remote Similarity NPD3184 Approved
0.5755 Remote Similarity NPD3183 Approved
0.5755 Remote Similarity NPD3182 Approved
0.5755 Remote Similarity NPD3185 Approved
0.5747 Remote Similarity NPD2697 Approved
0.5747 Remote Similarity NPD2694 Approved
0.5747 Remote Similarity NPD2696 Approved
0.5747 Remote Similarity NPD2695 Approved
0.5732 Remote Similarity NPD393 Approved
0.5701 Remote Similarity NPD7986 Approved
0.5701 Remote Similarity NPD7912 Approved
0.5701 Remote Similarity NPD7911 Approved
0.5701 Remote Similarity NPD7987 Approved
0.5684 Remote Similarity NPD882 Phase 2
0.5684 Remote Similarity NPD883 Phase 2
0.5631 Remote Similarity NPD7991 Discontinued

Structure

External Identifiers

PubChem CID   636842
ChEMBL   CHEMBL455864
ZINC  

Physicochemical Properties

Molecular Weight:  462.38
ALogP:  -3.9163
MLogP:  3.99
XLogP:  6.052
# Rotatable Bonds:  1
Polar Surface Area:  45.17
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  33

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