Natural Product (NP) Details

General Information of the NP (ID: NP0835)
Name
Nodularin-R
Synonyms
Nodularin 118399-22-7 nodularin R UNII-0979BIK2QU 0979BIK2QU
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Species Origin Nodularia spumigena ...     Click to Show/Hide
Nodularia spumigena
SuperKingdom: Bacteria
Phylum: Cyanobacteria
Class: Cyanophyceae
Order: Nostocales
Family: Nostocaceae
Genus: Nodularia
Species: Nodularia spumigena
Disease Prostate cancer [ICD-11: 2C82] Investigative
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.852
 
MDCK Permeability
 -5.249
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.591
 
PPB
 53.8%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 +++
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - - -
HLM Stability
 - - -
 
Excretion
CLplasma
 1.139
 
T1/2
 1.743
Toxicity
DILI
 +++
 
Rat Oral Acute Toxicity
 - - -
 
FDAMDD
 - -
 
Respiratory
 - - -
 
Human Hepatotoxicity
 ++
 
Ototoxicity
 +++
 
Drug-induced Nephrotoxicity
 +++
 
Drug-induced Neurotoxicity
 - - -
 
Hematotoxicity
 ++
 
Genotoxicity
 +++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C41H60N8O10
PubChem CID
14217092
Canonical SMILES
C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
InChIKey
IXBQSRWSVIBXNC-HSKGSTCASA-N
CAS Number
118399-22-7
Target and Pathway
Target(s) Serine/threonine PP1-alpha (PPP1CA)  Molecule Info 
Serine/threonine PP1-alpha (PPP1CA)  Molecule Info