Natural Product: ENC002040

NPs Basic Information

Download MOL File
Name
Dihydroramulosin
Molecular Formula C10H16O3
IUPAC Name*
(3R,4aS,8S,8aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
SMILES
C[C@@H]1C[C@@H]2CCC[C@@H]([C@@H]2C(=O)O1)O
InChI
InChI=1S/C10H16O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-9,11H,2-5H2,1H3/t6-,7+,8+,9-/m1/s1
InChIKey
MXMDZXIALPKANE-RYPBNFRJSA-N
Synonyms
Dihydroramulosin; (3R,4aS,8S,8aR)-8-hydroxy-3-rnethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-2-benzopyran-1-one
CAS NA
PubChem CID 10535485
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzopyrans

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: 184.23 ALogp: 1.3
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.546 MDCK Permeability: 0.00010727
Pgp-inhibitor: 0.005 Pgp-substrate: 0.038
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.527 Plasma Protein Binding (PPB): 21.12%
Volume Distribution (VD): 1.04 Fu: 68.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.196 CYP1A2-substrate: 0.196
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.687
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.386
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.489
CYP3A4-inhibitor: 0.04 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 9.675 Half-life (T1/2): 0.436

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.238
Drug-inuced Liver Injury (DILI): 0.575 AMES Toxicity: 0.087
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.225
Skin Sensitization: 0.877 Carcinogencity: 0.768
Eye Corrosion: 0.953 Eye Irritation: 0.972
Respiratory Toxicity: 0.757
*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.