Natural Product: ENC003709

NPs Basic Information

Download MOL File
Name
Demethyltrichodimerol
Molecular Formula C27H30O8
IUPAC Name*
(1S,3R,4R,6Z,8S,10R,11R,13Z)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8-trimethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
SMILES
C/C=C/C=C/C(=C/1\C2[C@@H]3C(=O)/C(=C(/C=C/C=C/C)\O)/C4[C@](C1=O)([C@@]5([C@]2(O[C@]3([C@]4(O5)C)O)C)O)C)/O
InChI
InChI=1S/C27H30O8/c1-6-8-10-12-14(28)16-18-19-20(30)17(15(29)13-11-9-7-2)21-23(3,22(16)31)27(33)24(18,4)34-26(19,32)25(21,5)35-27/h6-13,18-19,21,28-29,32-33H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18?,19-,21?,23-,24+,25+,26-,27-/m1/s1
InChIKey
ULPDBVGKXVRYQX-NJLDYWKQSA-N
Synonyms
Demethyltrichodimerol
CAS NA
PubChem CID 139586846
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 482.5 ALogp: 2.1
HBD: 4 HBA: 8
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 134.0 Aromatic Rings: 5
Heavy Atoms: 35 QED Weighted: 0.271

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.176 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.992 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.077 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.754 Plasma Protein Binding (PPB): 75.19%
Volume Distribution (VD): 2.176 Fu: 12.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.835
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.797
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.007
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.087
CYP3A4-inhibitor: 0.159 CYP3A4-substrate: 0.92

ADMET: Excretion

Clearance (CL): 7.965 Half-life (T1/2): 0.074

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.159
Drug-inuced Liver Injury (DILI): 0.861 AMES Toxicity: 0.096
Rat Oral Acute Toxicity: 0.944 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.794 Carcinogencity: 0.899
Eye Corrosion: 0.004 Eye Irritation: 0.018
Respiratory Toxicity: 0.969
*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.