NPs Basic Information

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

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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

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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.