Natural Product: NPC150938

Natural Product ID:  NPC150938
Common Name:   Isocaespitol
IUPAC Name:   (2S,3S,5S)-5-bromo-2-[(1R,3S,4S)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol
Synonyms:   Isocaespitol
Molecular Formula:   C15H25Br2ClO2
Standard InCHIKey:  OVZBIWJSECOXAT-YLHZTVIJSA-N
Standard InCHI:  InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m1/s1
Canonical SMILES:  O[C@H]1C[C@H](Br)C(O[C@@]1(C)[C@@H]1CC[C@]([C@H](C1)Cl)(C)Br)(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
NPO29486 Laurencia catarinensis Species Rhodomelaceae Eukaryota Brazil PMID[20039643]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT139 Cell Line HT-29 Homo sapiens IC50 > 100000 nM 18243703
NPT83 Cell Line MCF7 Homo sapiens IC50 > 100000 nM 12762814
NPT762 Cell Line A-431 Homo sapiens IC50 > 100000 nM 26105195

  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 NPC150938 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
0.8889 High Similarity NPC83368
0.8261 Intermediate Similarity NPC469573
0.7619 Intermediate Similarity NPC469555
0.7564 Intermediate Similarity NPC33876
0.7564 Intermediate Similarity NPC277993
0.75 Intermediate Similarity NPC469556
0.7222 Intermediate Similarity NPC469582
0.7222 Intermediate Similarity NPC308569
0.7222 Intermediate Similarity NPC469572
0.7024 Intermediate Similarity NPC469580
0.6986 Remote Similarity NPC185116
0.6782 Remote Similarity NPC97491
0.6782 Remote Similarity NPC273356
0.6747 Remote Similarity NPC469581
0.6632 Remote Similarity NPC475934
0.6625 Remote Similarity NPC253123
0.6477 Remote Similarity NPC215175
0.6463 Remote Similarity NPC470173
0.631 Remote Similarity NPC237510
0.631 Remote Similarity NPC475793
0.6237 Remote Similarity NPC76909
0.6234 Remote Similarity NPC475412
0.6163 Remote Similarity NPC470176
0.6136 Remote Similarity NPC83436
0.6098 Remote Similarity NPC301725
0.6092 Remote Similarity NPC244002
0.6022 Remote Similarity NPC279260
0.5977 Remote Similarity NPC470174
0.5974 Remote Similarity NPC47663
0.5957 Remote Similarity NPC471377
0.5955 Remote Similarity NPC476603
0.593 Remote Similarity NPC166250
0.5914 Remote Similarity NPC93616
0.5904 Remote Similarity NPC475786
0.5882 Remote Similarity NPC131506
0.5882 Remote Similarity NPC157777
0.5851 Remote Similarity NPC246347
0.5824 Remote Similarity NPC5361
0.5802 Remote Similarity NPC94897
0.5795 Remote Similarity NPC476606
0.5795 Remote Similarity NPC30575
0.5783 Remote Similarity NPC179823
0.5778 Remote Similarity NPC329871
0.5778 Remote Similarity NPC31330
0.5775 Remote Similarity NPC147343
0.5775 Remote Similarity NPC176309
0.5775 Remote Similarity NPC223468
0.5775 Remote Similarity NPC198540
0.5775 Remote Similarity NPC84030
0.5775 Remote Similarity NPC287550
0.575 Remote Similarity NPC475807
0.575 Remote Similarity NPC172622
0.5747 Remote Similarity NPC472945
0.5747 Remote Similarity NPC472944
0.5747 Remote Similarity NPC470151
0.5745 Remote Similarity NPC313115
0.5732 Remote Similarity NPC472946
0.5698 Remote Similarity NPC127283
0.5698 Remote Similarity NPC8004
0.5684 Remote Similarity NPC247826
0.5682 Remote Similarity NPC476605
0.5682 Remote Similarity NPC472952
0.5682 Remote Similarity NPC472950
0.5667 Remote Similarity NPC177343
0.5641 Remote Similarity NPC236588
0.5638 Remote Similarity NPC115995
0.5632 Remote Similarity NPC470659
0.5632 Remote Similarity NPC470660
0.5632 Remote Similarity NPC476422
0.561 Remote Similarity NPC199937
0.561 Remote Similarity NPC476702

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC150938 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
0.6623 Remote Similarity NPD371 Approved
0.5775 Remote Similarity NPD385 Approved
0.5775 Remote Similarity NPD384 Approved

Structure

External Identifiers

PubChem CID   46881070
ChEMBL   CHEMBL1088006
ZINC  

Physicochemical Properties

Molecular Weight:  429.99
ALogP:  2.8323
MLogP:  2.56
XLogP:  4.911
# Rotatable Bonds:  9
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  20

Download Data

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Biological Activities  
Similar NPs/Drugs