Natural Product: ENC005987

NPs Basic Information

Download MOL File
Name
trichomerol
Molecular Formula C28H34O8
IUPAC Name*
1,8-dihydroxy-4,12-bis(1-hydroxyhexa-2,4-dienylidene)-2,6,9,10-tetramethyl-7,14-dioxatetracyclo[6.5.1.02,6.010,13]tetradecane-3,11-dione
SMILES
CC=CC=CC(O)=C1CC2(C)OC3(O)C(C)C(=O)C(=C(O)C=CC=CC)C4C3(C)OC2(O)C4(C)C1=O
InChI
InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-24(4)28(34)25(5,23(17)32)22-20(19(30)14-12-10-8-2)21(31)16(3)27(33,35-24)26(22,6)36-28/h7-14,16,22,29-30,33-34H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t16-,22-,24+,25-,26+,27-,28+/m1/s1
InChIKey
DNBQGIWSAOMTJS-ZKXPZSNVSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 498.57 ALogp: 3.6
HBD: 4 HBA: 8
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 133.5 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.981 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.998 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.211 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.062

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.887 Plasma Protein Binding (PPB): 82.27%
Volume Distribution (VD): 2.4 Fu: 4.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.939
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.868
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.013
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.119
CYP3A4-inhibitor: 0.261 CYP3A4-substrate: 0.939

ADMET: Excretion

Clearance (CL): 8.623 Half-life (T1/2): 0.146

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.101
Drug-inuced Liver Injury (DILI): 0.943 AMES Toxicity: 0.254
Rat Oral Acute Toxicity: 0.925 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.824 Carcinogencity: 0.85
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.95
*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
ENC003709 0.712 D0FG6M 0.222
ENC004472 0.655 D0E9KA 0.195
ENC003887 0.565 D0H2MO 0.194
ENC003128 0.516 D02DGU 0.192
ENC003500 0.504 D0G3PI 0.192
ENC003762 0.500 D00DKK 0.192
ENC003886 0.492 D0G6AB 0.188
ENC003250 0.447 D0MY8N 0.184
ENC002144 0.419 D0S7WX 0.177
ENC003579 0.364 D05QDC 0.176
*Note: the compound similarity was calculated by RDKIT.