Natural Product: ENC004251

NPs Basic Information

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Name
[2-[8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
Molecular Formula C30H44O8
IUPAC Name*
[2-[8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES
CCC(C)C(C(C)C1=CC(=C2C(=O)C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O)OC(=O)C
InChI
InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3
InChIKey
CQQWSAMDCPJWPC-UHFFFAOYSA-N
Synonyms
ISOCOCHLIOQUINONE A; BS-1118
CAS NA
PubChem CID 156023428
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: 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: 532.7 ALogp: 5.3
HBD: 3 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 123.0 Aromatic Rings: 4
Heavy Atoms: 38 QED Weighted: 0.323

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.779 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.989 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.289

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.273 Plasma Protein Binding (PPB): 98.84%
Volume Distribution (VD): 0.842 Fu: 2.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.328
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.67
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.233
CYP2D6-inhibitor: 0.267 CYP2D6-substrate: 0.141
CYP3A4-inhibitor: 0.473 CYP3A4-substrate: 0.519

ADMET: Excretion

Clearance (CL): 3.302 Half-life (T1/2): 0.069

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.515
Drug-inuced Liver Injury (DILI): 0.381 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.924 Maximum Recommended Daily Dose: 0.845
Skin Sensitization: 0.207 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.053
Respiratory Toxicity: 0.902
*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
ENC003006 0.780 D0W5LS 0.236
ENC005795 0.717 D0L7AS 0.232
ENC004570 0.617 D01CKY 0.232
ENC000943 0.616 D05CHI 0.231
ENC004571 0.585 D0Y7LD 0.227
ENC004573 0.523 D02CJX 0.222
ENC005794 0.493 D0G4OD 0.220
ENC001862 0.485 D0X7XG 0.220
ENC002182 0.481 D0H2JP 0.219
ENC004572 0.481 D0W2EK 0.219
*Note: the compound similarity was calculated by RDKIT.