Natural Product: ENC002055

NPs Basic Information

Download MOL File
Name
Cytosporone B
Molecular Formula C18H26O5
IUPAC Name*
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
SMILES
CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC
InChI
InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChIKey
UVVWQQKSNZLUQA-UHFFFAOYSA-N
Synonyms
CYTOSPORONE B; 321661-62-5; Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate; Csn-B; dothiorelone G; Csn-B;Dothiorelone G; ethyl 3,5-dihydroxy-2-(1-oxooctyl)-benzeneacetate; (3,5-Dihydroxy-2-octanoyl-phenyl)-acetic acid ethyl ester; ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate; Benzeneacetic acid, 3,5-dihydroxy-2-(1-oxooctyl)-, ethyl ester; GTPL5424; CHEMBL1221517; SCHEMBL14900697; CHEBI:95039; DTXSID80443557; 3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester; HMS3740I13; BCP18389; Cytosporone B, >=98% (HPLC); EX-A4029; HY-N2148; WMA66162; BDBM50378798; MFCD12912406; ZINC43200202; AKOS027470187; CS-6882; AC-36470; AS-16748; S6674; W16910; A935069; J-018662; BRD-K86191271-001-01-9; Cytosporone-B; Csn-B; Dothiorelone G; Dothiorelone-G; Q27076966; 3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester, Csn-B; 3,5-Dihydroxy-2-(1-oxooctyl)-benzeneacetic acid, ethyl ester, Csn-B; E4L
CAS 321661-62-5
PubChem CID 10687292
ChEMBL ID CHEMBL1221517
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 322.4 ALogp: 4.6
HBD: 2 HBA: 5
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 23 QED Weighted: 0.378

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.723 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.041 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.99
30% Bioavailability (F30%): 0.856

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.348 Plasma Protein Binding (PPB): 94.34%
Volume Distribution (VD): 0.674 Fu: 7.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.379
CYP2C19-inhibitor: 0.959 CYP2C19-substrate: 0.085
CYP2C9-inhibitor: 0.898 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.888 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.843 CYP3A4-substrate: 0.149

ADMET: Excretion

Clearance (CL): 10.856 Half-life (T1/2): 0.87

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.077
Drug-inuced Liver Injury (DILI): 0.713 AMES Toxicity: 0.537
Rat Oral Acute Toxicity: 0.129 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.806 Carcinogencity: 0.098
Eye Corrosion: 0.012 Eye Irritation: 0.907
Respiratory Toxicity: 0.167
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.