Natural Product: ENC005223

NPs Basic Information

Download MOL File
Name
(+)-aS-alterporriol C
Molecular Formula C32H26O13
IUPAC Name*
1-(1,5,6,7,8-pentahydroxy-3-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-2-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)C(O)C(C)(O)C(O)C3O)c1C2=O
InChI
InChI=1S/C32H26O13/c1-9-5-11-17(26(37)16-12(24(11)35)6-10(44-3)7-14(16)33)20(23(9)34)19-15(45-4)8-13-18(27(19)38)28(39)21-22(25(13)36)30(41)32(2,43)31(42)29(21)40/h5-8,29-31,33-34,38,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKey
PSGFKGASHCTNSI-BVEPWEIPSA-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: 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: 618.55 ALogp: 1.1
HBD: 7 HBA: 13
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 228.3 Aromatic Rings: 6
Heavy Atoms: 45 QED Weighted: 0.173

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.439 MDCK Permeability: 0.00000531
Pgp-inhibitor: 0.704 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.941 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 92.97%
Volume Distribution (VD): 0.295 Fu: 8.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.614 CYP1A2-substrate: 0.903
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.366 CYP2C9-substrate: 0.083
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.156
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.054

ADMET: Excretion

Clearance (CL): 2.254 Half-life (T1/2): 0.094

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.083
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.497
Rat Oral Acute Toxicity: 0.052 Maximum Recommended Daily Dose: 0.934
Skin Sensitization: 0.862 Carcinogencity: 0.006
Eye Corrosion: 0.003 Eye Irritation: 0.54
Respiratory Toxicity: 0.089
*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
ENC002596 0.778 D01XWG 0.282
ENC005390 0.778 D0C9XJ 0.277
ENC000947 0.678 D07VLY 0.277
ENC000911 0.678 D0T5XN 0.267
ENC003207 0.571 D0AZ8C 0.246
ENC003729 0.535 D01UBX 0.246
ENC003770 0.535 D09LBS 0.245
ENC000995 0.528 D0Z2LG 0.245
ENC000783 0.525 D07IPB 0.240
ENC005226 0.484 D0FX2Q 0.240
*Note: the compound similarity was calculated by RDKIT.