NPs Basic Information

Name
Talarolutin B
Molecular Formula C21H32O5
IUPAC Name*
(1R,2S,3S,5R,7S,10R,14R)-3,5-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one
SMILES
C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@H](C[C@H](C4(C)C)O)O)C)C
InChI
InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3/t11-,14+,15+,16-,17+,20-,21+/m1/s1
InChIKey
IUVZTUKGYOYDHT-XMEPTYLDSA-N
Synonyms
alarolutin B; Talarolutin B; J3.580.495A
CAS NA
PubChem CID 132529126
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 364.5 ALogp: 2.6
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.672 MDCK Permeability: 0.00008390
Pgp-inhibitor: 0.948 Pgp-substrate: 0.891
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.676

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.81 Plasma Protein Binding (PPB): 57.09%
Volume Distribution (VD): 0.729 Fu: 50.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.431
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.047
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.048
CYP3A4-inhibitor: 0.154 CYP3A4-substrate: 0.385

ADMET: Excretion

Clearance (CL): 7.192 Half-life (T1/2): 0.45

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.312
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.785 Maximum Recommended Daily Dose: 0.983
Skin Sensitization: 0.396 Carcinogencity: 0.16
Eye Corrosion: 0.004 Eye Irritation: 0.02
Respiratory Toxicity: 0.972
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.