Natural Product: ENC004329

NPs Basic Information

Download MOL File
Name
Cytosporin S
Molecular Formula C19H30O6
IUPAC Name*
(1aR,2R,4aR,7R,8aS)-3-[(4R)-4-hydroxyhept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
SMILES
CCC[C@H](CC=CC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H]([C@@H]1O)O3)CO)O
InChI
InChI=1S/C19H30O6/c1-4-6-11(21)7-5-8-12-13(10-20)16-19(17(25-19)15(12)23)9-14(22)18(2,3)24-16/h5,8,11,14-17,20-23H,4,6-7,9-10H2,1-3H3/t11-,14-,15-,16-,17-,19+/m1/s1
InChIKey
PKHWLGJKEFJMPT-CAOSTJHZSA-N
Synonyms
Cytosporin S
CAS NA
PubChem CID 156581910
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 354.4 ALogp: -0.8
HBD: 4 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 103.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.378 MDCK Permeability: 0.00000813
Pgp-inhibitor: 0.01 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.18 20% Bioavailability (F20%): 0.483
30% Bioavailability (F30%): 0.379

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.135 Plasma Protein Binding (PPB): 48.14%
Volume Distribution (VD): 1.689 Fu: 46.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.017 CYP1A2-substrate: 0.088
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.753
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 5.065 Half-life (T1/2): 0.681

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.9
Drug-inuced Liver Injury (DILI): 0.272 AMES Toxicity: 0.556
Rat Oral Acute Toxicity: 0.776 Maximum Recommended Daily Dose: 0.988
Skin Sensitization: 0.904 Carcinogencity: 0.428
Eye Corrosion: 0.012 Eye Irritation: 0.612
Respiratory Toxicity: 0.971
*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.