Natural Product: ENC000971

NPs Basic Information

Download MOL File
Name
Isoaltenuene
Molecular Formula C15H16O6
IUPAC Name*
(2R,3R,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
SMILES
C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
InChI
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15+/m1/s1
InChIKey
MMHTXEATDNFMMY-HCKVZZMMSA-N
Synonyms
Isoaltenuene; 126671-80-5; (2R,3R,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one; CHEMBL504275; DTXSID80925666; (2R,3R,4aS)-2,3,7-Trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo(c)isochromen-6-one; 2,3,7-Trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-dibenzo[b,d]pyran-6-one; (2R,3R,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-2H,3H,4H,4AH,6H-BENZO[C]CHROMEN-6-ONE
CAS 126671-80-5
PubChem CID 180444
ChEMBL ID CHEMBL504275
*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: 292.28 ALogp: 0.7
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.736 MDCK Permeability: 0.00000677
Pgp-inhibitor: 0.003 Pgp-substrate: 0.099
Human Intestinal Absorption (HIA): 0.057 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.462 Plasma Protein Binding (PPB): 68.57%
Volume Distribution (VD): 0.304 Fu: 42.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.801
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.446
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.37

ADMET: Excretion

Clearance (CL): 6.767 Half-life (T1/2): 0.73

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.228 AMES Toxicity: 0.251
Rat Oral Acute Toxicity: 0.321 Maximum Recommended Daily Dose: 0.866
Skin Sensitization: 0.466 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.119
Respiratory Toxicity: 0.893
*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
ENC002647 1.000 D07MGA 0.297
ENC005362 1.000 D0J4IX 0.240
ENC002173 1.000 D0P1FO 0.235
ENC006132 1.000 D0I9HF 0.232
ENC004819 1.000 D04UTT 0.227
ENC006131 1.000 D06GCK 0.223
ENC000620 1.000 D01XWG 0.221
ENC004851 1.000 D0AZ8C 0.220
ENC005177 1.000 D0C1SF 0.220
ENC006071 0.773 D08CCE 0.219
*Note: the compound similarity was calculated by RDKIT.