Natural Product: ENC003407

NPs Basic Information

Download MOL File
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

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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

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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.