Natural Product: ENC002311

NPs Basic Information

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Name
6H-Dibenzo(b,d)pyran-2,6(4ah)-dione, 3,7-dihydroxy-9-methoxy-4a-methyl-, (4aS)-
Molecular Formula C15H12O6
IUPAC Name*
(4aS)-3,7-dihydroxy-9-methoxy-4a-methylbenzo[c]chromene-2,6-dione
SMILES
C[C@]12C=C(C(=O)C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
InChI
InChI=1S/C15H12O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-6,17-18H,1-2H3/t15-/m0/s1
InChIKey
YWYZLBQRCUAQAV-HNNXBMFYSA-N
Synonyms
dehydroaltenusin; 31186-13-7; Altenusin, dehydro-; 6H-Dibenzo(b,d)pyran-2,6(4ah)-dione, 3,7-dihydroxy-9-methoxy-4a-methyl-, (4aS)-; U0VV30G3Y4; (S)-Dehydroaltenusin; UNII-U0VV30G3Y4; HY-100513A; CS-0019645; (4aS)-3,7-dihydroxy-9-methoxy-4a-methylbenzo[c]chromene-2,6-dione; 3,7-dihydroxy-9-methoxy-4a-methyl-4aH-benzo(c)chromene-2,6-dione
CAS 31186-13-7
PubChem CID 14824648
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 288.25 ALogp: 1.7
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.77

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00004120
Pgp-inhibitor: 0.008 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.334
30% Bioavailability (F30%): 0.701

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.17 Plasma Protein Binding (PPB): 77.95%
Volume Distribution (VD): 0.711 Fu: 10.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.964 CYP1A2-substrate: 0.806
CYP2C19-inhibitor: 0.293 CYP2C19-substrate: 0.349
CYP2C9-inhibitor: 0.367 CYP2C9-substrate: 0.57
CYP2D6-inhibitor: 0.588 CYP2D6-substrate: 0.2
CYP3A4-inhibitor: 0.823 CYP3A4-substrate: 0.176

ADMET: Excretion

Clearance (CL): 12.059 Half-life (T1/2): 0.282

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.265
Drug-inuced Liver Injury (DILI): 0.574 AMES Toxicity: 0.556
Rat Oral Acute Toxicity: 0.684 Maximum Recommended Daily Dose: 0.823
Skin Sensitization: 0.652 Carcinogencity: 0.835
Eye Corrosion: 0.023 Eye Irritation: 0.307
Respiratory Toxicity: 0.916
*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
ENC002837 0.608 D07MGA 0.311
ENC002171 0.606 D06GCK 0.273
ENC005309 0.586 D0C1SF 0.258
ENC004059 0.551 D06TJJ 0.240
ENC003953 0.520 D04UTT 0.239
ENC003954 0.520 D04AIT 0.237
ENC002647 0.520 D09WKB 0.233
ENC005362 0.520 D08CCE 0.232
ENC002173 0.520 D0K8KX 0.232
ENC004851 0.520 D0N1FS 0.226
*Note: the compound similarity was calculated by RDKIT.