Natural Product: ENC000911

NPs Basic Information

Download MOL File
Name
Alterporriol B
Molecular Formula C32H26O13
IUPAC Name*
4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7R,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@]([C@@H]6O)(C)O)O)O)O)OC
InChI
InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32+/m0/s1
InChIKey
YHXUFRJJYFYRSH-SYEZAVJTSA-N
Synonyms
Alterporriol B; 88901-69-3; 4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7R,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione; Ap-B 3; DTXSID30237403; (1,1'-Bianthracene)-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, (5S-(5alpha,6beta,7beta,8alpha))-
CAS 88901-69-3
PubChem CID 145948
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 618.5 ALogp: 1.4
HBD: 7 HBA: 13
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 228.0 Aromatic Rings: 6
Heavy Atoms: 45 QED Weighted: 0.173

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.383 MDCK Permeability: 0.00000498
Pgp-inhibitor: 0.661 Pgp-substrate: 0.655
Human Intestinal Absorption (HIA): 0.952 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 88.74%
Volume Distribution (VD): 0.552 Fu: 7.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.157 CYP1A2-substrate: 0.885
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.373 CYP2C9-substrate: 0.165
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.062 CYP3A4-substrate: 0.084

ADMET: Excretion

Clearance (CL): 3.718 Half-life (T1/2): 0.114

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.416
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.093
Skin Sensitization: 0.03 Carcinogencity: 0.012
Eye Corrosion: 0.003 Eye Irritation: 0.416
Respiratory Toxicity: 0.007
*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
ENC000947 1.000 D01XWG 0.267
ENC002596 0.875 D07VLY 0.263
ENC005390 0.875 D0C9XJ 0.263
ENC000995 0.685 D0Z2LG 0.255
ENC005223 0.678 D09LBS 0.255
ENC003729 0.653 D0T5XN 0.254
ENC005226 0.595 D0AZ8C 0.253
ENC003207 0.513 D06GCK 0.243
ENC000783 0.430 D01XDL 0.239
ENC002039 0.418 D0J2NK 0.234
*Note: the compound similarity was calculated by RDKIT.