Natural Product: ENC001996

NPs Basic Information

Download MOL File
Name
Cytosporin A
Molecular Formula C17H24O5
IUPAC Name*
(1aS,4aR,7R,8aS)-7-hydroxy-6,6-dimethyl-2-oxo-3-pentyl-1a,4a,7,8-tetrahydrooxireno[2,3-e]chromene-4-carbaldehyde
SMILES
CCCCCC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H](C1=O)O3)C=O
InChI
InChI=1S/C17H24O5/c1-4-5-6-7-10-11(9-18)14-17(15(22-17)13(10)20)8-12(19)16(2,3)21-14/h9,12,14-15,19H,4-8H2,1-3H3/t12-,14-,15-,17+/m1/s1
InChIKey
ODZUPGUSIOTTSS-MMTVNHQJSA-N
Synonyms
Cytosporin A; (1As,4aR,7R,8aS)-7-hydroxy-6,6-dimethyl-2-oxo-3-pentyl-1a,4a,7,8-tetrahydrooxireno[2,3-e]chromene-4-carbaldehyde
CAS NA
PubChem CID 10267264
ChEMBL ID NA
*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: Cyclohexenones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 308.4 ALogp: 1.3
HBD: 1 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 76.1 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.761 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.027 Pgp-substrate: 0.119
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.129 Plasma Protein Binding (PPB): 82.41%
Volume Distribution (VD): 2.441 Fu: 10.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.164
CYP2C19-inhibitor: 0.173 CYP2C19-substrate: 0.821
CYP2C9-inhibitor: 0.099 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.284
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 6.222 Half-life (T1/2): 0.133

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.105
Drug-inuced Liver Injury (DILI): 0.2 AMES Toxicity: 0.964
Rat Oral Acute Toxicity: 0.899 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.842 Carcinogencity: 0.787
Eye Corrosion: 0.099 Eye Irritation: 0.336
Respiratory Toxicity: 0.976
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003183 0.644 D0P1FO 0.278
ENC004331 0.595 D0L7AS 0.252
ENC002060 0.532 D00HCQ 0.231
ENC004326 0.465 D0Y7IU 0.227
ENC002511 0.465 D04QNO 0.227
ENC004330 0.441 D03SXE 0.226
ENC003663 0.441 D0O1UZ 0.218
ENC004324 0.404 D00AEQ 0.217
ENC004325 0.396 D04VIS 0.208
ENC002977 0.391 D09ANG 0.207
*Note: the compound similarity was calculated by RDKIT.