Natural Product: ENC002036

NPs Basic Information

Download MOL File
Name
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
Molecular Formula C16H16O7
IUPAC Name*
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILES
C[C@@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C=C(C3=O)OC)O)O)O
InChI
InChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8-,16+/m0/s1
InChIKey
WWTHHBSODPGTAK-ZKANADHPSA-N
Synonyms
(1S,3R)-Austrocorbtirubin; (5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CAS NA
PubChem CID 10495914
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 320.29 ALogp: 1.1
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.433 MDCK Permeability: 0.00000573
Pgp-inhibitor: 0.027 Pgp-substrate: 0.142
Human Intestinal Absorption (HIA): 0.836 20% Bioavailability (F20%): 0.058
30% Bioavailability (F30%): 0.82

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 95.39%
Volume Distribution (VD): 0.968 Fu: 9.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.583 CYP1A2-substrate: 0.899
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.36 CYP2C9-substrate: 0.619
CYP2D6-inhibitor: 0.087 CYP2D6-substrate: 0.197
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 9.245 Half-life (T1/2): 0.668

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.86 AMES Toxicity: 0.547
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.292
Skin Sensitization: 0.875 Carcinogencity: 0.038
Eye Corrosion: 0.004 Eye Irritation: 0.567
Respiratory Toxicity: 0.292
*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
ENC002308 0.690 D01XWG 0.367
ENC000709 0.644 D01XDL 0.359
ENC003733 0.595 D07VLY 0.358
ENC005095 0.577 D0C9XJ 0.358
ENC006087 0.577 D0T5XN 0.306
ENC005119 0.573 D0T8EH 0.301
ENC003536 0.544 D07IPB 0.284
ENC005208 0.538 D0R9WP 0.250
ENC000925 0.532 D08LTU 0.244
ENC005342 0.506 D08NQZ 0.239
*Note: the compound similarity was calculated by RDKIT.