Natural Product: ENC003224

NPs Basic Information

Download MOL File
Name
14-Hydroxydihydromelleolide
Molecular Formula C23H30O7
IUPAC Name*
[(2R,2aS,4aS,6S,7bR)-2a-hydroxy-3,6-bis(hydroxymethyl)-6,7b-dimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4C3C[C@@](C4)(C)CO)CO)O)C)O)O
InChI
InChI=1S/C23H30O7/c1-12-4-15(26)6-17(27)19(12)20(28)30-18-9-22(3)16-8-21(2,11-25)7-13(16)5-14(10-24)23(18,22)29/h4-6,13,16,18,24-27,29H,7-11H2,1-3H3/t13-,16?,18-,21+,22-,23+/m1/s1
InChIKey
HDGURVCSOJDUHT-GJQGFOMNSA-N
Synonyms
14-Hydroxydihydromelleolide
CAS NA
PubChem CID 102068113
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Melleolides and analogues

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: 418.5 ALogp: 2.4
HBD: 5 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 127.0 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.376

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.6 MDCK Permeability: 0.00000397
Pgp-inhibitor: 0.003 Pgp-substrate: 0.124
Human Intestinal Absorption (HIA): 0.061 20% Bioavailability (F20%): 0.959
30% Bioavailability (F30%): 0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 85.58%
Volume Distribution (VD): 0.832 Fu: 14.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.57 CYP1A2-substrate: 0.374
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.355
CYP2C9-inhibitor: 0.253 CYP2C9-substrate: 0.136
CYP2D6-inhibitor: 0.172 CYP2D6-substrate: 0.087
CYP3A4-inhibitor: 0.899 CYP3A4-substrate: 0.23

ADMET: Excretion

Clearance (CL): 6.801 Half-life (T1/2): 0.833

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.337
Drug-inuced Liver Injury (DILI): 0.945 AMES Toxicity: 0.13
Rat Oral Acute Toxicity: 0.097 Maximum Recommended Daily Dose: 0.875
Skin Sensitization: 0.355 Carcinogencity: 0.685
Eye Corrosion: 0.004 Eye Irritation: 0.132
Respiratory Toxicity: 0.18
*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
ENC001937 0.505 D08PIQ 0.252
ENC000887 0.495 D07DVK 0.248
ENC003451 0.434 D03BLF 0.248
ENC003450 0.434 D03IKT 0.248
ENC002145 0.418 D0CW1P 0.248
ENC003839 0.414 D0F1EX 0.248
ENC003838 0.414 D0IT2G 0.248
ENC003449 0.414 D0D1SG 0.246
ENC002788 0.405 D0E9KA 0.244
ENC002211 0.404 D0I5DS 0.242
*Note: the compound similarity was calculated by RDKIT.