Natural Product: ENC004265

NPs Basic Information

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Name
(14S,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
Molecular Formula C30H22O12
IUPAC Name*
(14S,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
SMILES
COC1=CC2=C(C(=C1)O)C(=C3C(=O)C4[C@@H](C5C3(C2=O)C6[C@H](C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O)O
InChI
InChI=1S/C30H22O12/c1-41-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(42-2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19?,20?,23-,24+,29?,30?
InChIKey
XCVVPOULTLHKLV-WLHNGWTPSA-N
Synonyms
cytoskyrin A
CAS NA
PubChem CID 156580603
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthols and derivatives
          • Direct Parent: Naphthols and derivatives

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: 574.5 ALogp: 0.2
HBD: 6 HBA: 12
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 208.0 Aromatic Rings: 8
Heavy Atoms: 42 QED Weighted: 0.302

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.109 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.011 Pgp-substrate: 0.971
Human Intestinal Absorption (HIA): 0.325 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 85.29%
Volume Distribution (VD): 1.64 Fu: 5.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.905
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.079
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.389
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.204
CYP3A4-inhibitor: 0.513 CYP3A4-substrate: 0.1

ADMET: Excretion

Clearance (CL): 6.813 Half-life (T1/2): 0.002

ADMET: Toxicity

hERG Blockers: 0.067 Human Hepatotoxicity (H-HT): 0.217
Drug-inuced Liver Injury (DILI): 0.911 AMES Toxicity: 0.045
Rat Oral Acute Toxicity: 0.997 Maximum Recommended Daily Dose: 0.895
Skin Sensitization: 0.126 Carcinogencity: 0.007
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.851
*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.