Natural Product: ENC003603

NPs Basic Information

Download MOL File
Name
Peaurantiogriseol F
Molecular Formula C16H26O4
IUPAC Name*
1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILES
C[C@]1(C=C[C@@H]2C[C@@H](CC[C@@H]2[C@]1(C)C(=O)CCO)CO)O
InChI
InChI=1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1
InChIKey
OUZGQMNHNDSUKM-CNRIWFPOSA-N
Synonyms
Peaurantiogriseol F; CHEBI:189141; 1-[(1S,2R,4aS,6R,8aS)-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CAS NA
PubChem CID 139583908
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: Beta-hydroxy ketones

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: 282.37 ALogp: 1.0
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.67 MDCK Permeability: 0.00001810
Pgp-inhibitor: 0.026 Pgp-substrate: 0.611
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.936 Plasma Protein Binding (PPB): 14.15%
Volume Distribution (VD): 0.627 Fu: 57.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.82
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.795
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.112
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.467 CYP3A4-substrate: 0.522

ADMET: Excretion

Clearance (CL): 6.409 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.37
Drug-inuced Liver Injury (DILI): 0.057 AMES Toxicity: 0.078
Rat Oral Acute Toxicity: 0.104 Maximum Recommended Daily Dose: 0.16
Skin Sensitization: 0.756 Carcinogencity: 0.872
Eye Corrosion: 0.22 Eye Irritation: 0.856
Respiratory Toxicity: 0.909
*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
ENC001954 0.750 D0D1SG 0.289
ENC003792 0.631 D0V9DZ 0.283
ENC003690 0.621 D08PIQ 0.283
ENC005218 0.597 D0IT2G 0.277
ENC003798 0.466 D0CW1P 0.277
ENC003775 0.438 D03BLF 0.277
ENC003781 0.382 D07DVK 0.277
ENC002228 0.292 D0IL7L 0.276
ENC003119 0.287 D0I5DS 0.270
ENC005787 0.273 D03IKT 0.265
*Note: the compound similarity was calculated by RDKIT.