Natural Product: ENC002856

NPs Basic Information

Download MOL File
Name
Hypoxylonol C
Molecular Formula C20H16O5
IUPAC Name*
(11R,17S,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
SMILES
C1[C@@H](C2=C(C=CC3=C2C(=C4[C@@H]3CC(=O)C5=C4C=CC=C5O)[C@H]1O)O)O
InChI
InChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14+,15+/m1/s1
InChIKey
PBYZCDIEUANPBF-ONERCXAPSA-N
Synonyms
Hypoxylonol C; CHEMBL1950968
CAS NA
PubChem CID 57333865
ChEMBL ID CHEMBL1950968
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lignans, neolignans and r
      • Class: No Rank at Level Class
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Lignans, neolignans and r

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: 336.3 ALogp: 1.0
HBD: 4 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.989 MDCK Permeability: 0.00000847
Pgp-inhibitor: 0.004 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.178 20% Bioavailability (F20%): 0.626
30% Bioavailability (F30%): 0.839

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.043 Plasma Protein Binding (PPB): 93.74%
Volume Distribution (VD): 0.876 Fu: 7.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.08 CYP1A2-substrate: 0.87
CYP2C19-inhibitor: 0.307 CYP2C19-substrate: 0.814
CYP2C9-inhibitor: 0.651 CYP2C9-substrate: 0.963
CYP2D6-inhibitor: 0.103 CYP2D6-substrate: 0.327
CYP3A4-inhibitor: 0.448 CYP3A4-substrate: 0.651

ADMET: Excretion

Clearance (CL): 10.552 Half-life (T1/2): 0.111

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.188
Drug-inuced Liver Injury (DILI): 0.779 AMES Toxicity: 0.316
Rat Oral Acute Toxicity: 0.914 Maximum Recommended Daily Dose: 0.963
Skin Sensitization: 0.335 Carcinogencity: 0.79
Eye Corrosion: 0.003 Eye Irritation: 0.112
Respiratory Toxicity: 0.788
*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.