Natural Product: ENC004663

NPs Basic Information

Download MOL File
Name
Altiloxin E
Molecular Formula C15H24O4
IUPAC Name*
2,6-dihydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylicacid
SMILES
CC1(O)CC=C2C(C)(C)C(O)CCC2(C)C1C(=O)O
InChI
InChI=1S/C15H24O4/c1-13(2)9-5-8-15(4,19)11(12(17)18)14(9,3)7-6-10(13)16/h5,10-11,16,19H,6-8H2,1-4H3,(H,17,18)/t10-,11+,14-,15+/m0/s1
InChIKey
KCRVPPZUVWUMHE-IDTSFGKNSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Tertiary alcohols

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: 268.35 ALogp: 2.0
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.221 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.002 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.033
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.406 Plasma Protein Binding (PPB): 52.74%
Volume Distribution (VD): 0.494 Fu: 43.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.499
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.652
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.823
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.142
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.052

ADMET: Excretion

Clearance (CL): 3.446 Half-life (T1/2): 0.292

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.116
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.079 Carcinogencity: 0.182
Eye Corrosion: 0.005 Eye Irritation: 0.244
Respiratory Toxicity: 0.965
*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.