Natural Product: ENC002978

NPs Basic Information

Download MOL File
Name
12-Deacetylphomoxanthone
Molecular Formula C36H36O15
IUPAC Name*
[(3S,4S,4aS)-5-[(5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILES
C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@]2([C@H]1OC(=O)C)CO)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@@H]([C@@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O
InChI
InChI=1S/C36H36O15/c1-14-10-23(43)27-29(45)25-21(41)8-6-19(31(25)50-35(27,12-37)33(14)48-17(4)39)20-7-9-22(42)26-30(46)28-24(44)11-15(2)34(49-18(5)40)36(28,51-32(20)26)13-47-16(3)38/h6-9,14-15,33-34,37,41-42,45-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1
InChIKey
CJMACRHPNHADNA-PGQKKIPJSA-N
Synonyms
12-deacetylphomoxanthone
CAS NA
PubChem CID 73293507
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 708.7 ALogp: 2.2
HBD: 5 HBA: 15
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 233.0 Aromatic Rings: 6
Heavy Atoms: 51 QED Weighted: 0.211

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.465 MDCK Permeability: 0.00003590
Pgp-inhibitor: 0.633 Pgp-substrate: 0.984
Human Intestinal Absorption (HIA): 0.365 20% Bioavailability (F20%): 0.198
30% Bioavailability (F30%): 0.421

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 81.83%
Volume Distribution (VD): 0.536 Fu: 20.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.046
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.08
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.077
CYP3A4-inhibitor: 0.784 CYP3A4-substrate: 0.245

ADMET: Excretion

Clearance (CL): 1.231 Half-life (T1/2): 0.017

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.786
Drug-inuced Liver Injury (DILI): 0.962 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.989 Maximum Recommended Daily Dose: 0.159
Skin Sensitization: 0.189 Carcinogencity: 0.196
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.294
*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
ENC002870 0.890 D0Q0PR 0.266
ENC001968 0.881 D0T5XN 0.256
ENC005074 0.816 D0FX2Q 0.255
ENC001973 0.792 D07IPB 0.255
ENC001969 0.786 D0OL7F 0.253
ENC005075 0.721 D08FPM 0.251
ENC002105 0.701 D07VLY 0.245
ENC001991 0.686 D0C9XJ 0.245
ENC003646 0.630 D02GAC 0.243
ENC005073 0.622 D08LTU 0.243
*Note: the compound similarity was calculated by RDKIT.