Natural Product: ENC005103

NPs Basic Information

Download MOL File
Name
Daldiniaeschsone B
Molecular Formula C32H30O14
IUPAC Name*
methyl2-[9-hydroxy-8-[9-hydroxy-10a-(2-methoxy-2-oxoethyl)-4-methyl-2,10-dioxo-4,4a-dihydro-3H-pyrano[3,2-b]chromen-8-yl]-4-methyl-2,10-dioxo-4,4a-dihydro-3H-pyrano[3,2-b]chromen-10a-yl]acetate
SMILES
COC(=O)CC12OC(=O)CC(C)C1Oc1ccc(-c3ccc4c(c3O)C(=O)C3(CC(=O)OC)OC(=O)CC(C)C3O4)c(O)c1C2=O
InChI
InChI=1S/C32H30O14/c1-13-9-19(33)45-31(11-21(35)41-3)27(39)23-17(43-29(13)31)7-5-15(25(23)37)16-6-8-18-24(26(16)38)28(40)32(12-22(36)42-4)30(44-18)14(2)10-20(34)46-32/h5-8,13-14,29-30,37-38H,9-12H2,1-4H3/t13-,14-,29+,30+,31+,32+/m1/s1
InChIKey
JZPDIZAUHLRDCE-HJANBRIKSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Tetracarboxylic acids and
          • Direct Parent: Tetracarboxylic acids and

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: 638.58 ALogp: 2.4
HBD: 2 HBA: 14
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 198.3 Aromatic Rings: 6
Heavy Atoms: 46 QED Weighted: 0.357

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.223 MDCK Permeability: 0.00004120
Pgp-inhibitor: 0.496 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.767 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.776

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 80.09%
Volume Distribution (VD): 0.288 Fu: 8.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.323
CYP2C19-inhibitor: 0.307 CYP2C19-substrate: 0.208
CYP2C9-inhibitor: 0.54 CYP2C9-substrate: 0.79
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.188
CYP3A4-inhibitor: 0.811 CYP3A4-substrate: 0.562

ADMET: Excretion

Clearance (CL): 13.315 Half-life (T1/2): 0.205

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.736
Drug-inuced Liver Injury (DILI): 0.931 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.921 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.019 Carcinogencity: 0.058
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.008
*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
ENC005733 0.595 D0T5XN 0.265
ENC005885 0.521 D01XWG 0.258
ENC005731 0.500 D07IPB 0.257
ENC002448 0.500 D07VLY 0.254
ENC005735 0.488 D0C9XJ 0.254
ENC005736 0.480 D01XDL 0.251
ENC005734 0.480 D0F7CS 0.246
ENC003348 0.476 D01UBX 0.245
ENC000954 0.453 D0T8EH 0.236
ENC000710 0.453 D0Q0PR 0.231
*Note: the compound similarity was calculated by RDKIT.