Natural Product: ENC004265

NPs Basic Information

Download MOL File
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002486 0.790 D0J2NK 0.282
ENC004266 0.767 D0H1AR 0.277
ENC003207 0.475 D07JHH 0.266
ENC005428 0.443 D0S0LZ 0.261
ENC005427 0.410 D0AZ8C 0.254
ENC006102 0.396 D0I9HF 0.254
ENC005223 0.393 D0FX2Q 0.247
ENC002421 0.380 D09LBS 0.246
ENC000947 0.368 D0Z2LG 0.246
ENC000911 0.368 D07VLY 0.243
*Note: the compound similarity was calculated by RDKIT.