Natural Product: ENC004290

NPs Basic Information

Download MOL File
Name
Incarxanthone F
Molecular Formula C30H23NO12
IUPAC Name*
methyl 8-hydroxy-9-oxo-2-[[(1R,2R,3R)-1,2,8-trihydroxy-1-methoxycarbonyl-9-oxo-3,4-dihydro-2H-xanthen-3-yl]amino]xanthene-1-carboxylate
SMILES
COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)N[C@@H]4CC5=C(C(=O)C6=C(C=CC=C6O5)O)[C@@]([C@@H]4O)(C(=O)OC)O
InChI
InChI=1S/C30H23NO12/c1-40-28(37)20-12(9-10-18-23(20)25(34)21-14(32)5-3-7-16(21)42-18)31-13-11-19-24(30(39,27(13)36)29(38)41-2)26(35)22-15(33)6-4-8-17(22)43-19/h3-10,13,27,31-33,36,39H,11H2,1-2H3/t13-,27-,30-/m1/s1
InChIKey
SETPGQKQIHMBAF-ZHEHGQCCSA-N
Synonyms
Incarxanthone F; CHEMBL4741126
CAS NA
PubChem CID 156580929
ChEMBL ID CHEMBL4741126
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 589.5 ALogp: 4.2
HBD: 5 HBA: 13
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 198.0 Aromatic Rings: 6
Heavy Atoms: 43 QED Weighted: 0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.755 MDCK Permeability: 0.00000529
Pgp-inhibitor: 0.118 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.87 20% Bioavailability (F20%): 0.052
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.024 Plasma Protein Binding (PPB): 91.37%
Volume Distribution (VD): 0.625 Fu: 12.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.169 CYP1A2-substrate: 0.958
CYP2C19-inhibitor: 0.152 CYP2C19-substrate: 0.097
CYP2C9-inhibitor: 0.844 CYP2C9-substrate: 0.595
CYP2D6-inhibitor: 0.103 CYP2D6-substrate: 0.216
CYP3A4-inhibitor: 0.463 CYP3A4-substrate: 0.749

ADMET: Excretion

Clearance (CL): 0.916 Half-life (T1/2): 0.371

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.923
Drug-inuced Liver Injury (DILI): 0.986 AMES Toxicity: 0.64
Rat Oral Acute Toxicity: 0.674 Maximum Recommended Daily Dose: 0.713
Skin Sensitization: 0.415 Carcinogencity: 0.127
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.047
*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
ENC002954 0.472 D0G7IY 0.329
ENC004284 0.472 D06NSS 0.297
ENC002284 0.451 D02TJS 0.267
ENC004886 0.451 D0T5XN 0.242
ENC004285 0.448 D01XWG 0.240
ENC004885 0.411 D0Q0PR 0.240
ENC002283 0.411 D0H1AR 0.238
ENC003641 0.401 D07VLY 0.236
ENC004244 0.401 D0C9XJ 0.236
ENC004286 0.382 D0Q2HO 0.236
*Note: the compound similarity was calculated by RDKIT.