Natural Product: ENC002493

NPs Basic Information

Download MOL File
Name
3alpha-Hydroxytauranin
Molecular Formula C22H30O5
IUPAC Name*
2-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILES
C[C@]12CC[C@H](C([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)(C)C)O
InChI
InChI=1S/C22H30O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17-18,23,25,27H,1,5-8,10-11H2,2-4H3/t15-,17-,18+,22+/m0/s1
InChIKey
BJEQCQQYHRYXQG-CTWQGKMFSA-N
Synonyms
3alpha-Hydroxytauranin; 1012335-00-0
CAS NA
PubChem CID 24800191
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Prenylquinones

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: 374.5 ALogp: 2.9
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.516

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.434 MDCK Permeability: 0.00000513
Pgp-inhibitor: 0.142 Pgp-substrate: 0.723
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.534

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 97.51%
Volume Distribution (VD): 1.839 Fu: 2.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.075 CYP1A2-substrate: 0.347
CYP2C19-inhibitor: 0.054 CYP2C19-substrate: 0.303
CYP2C9-inhibitor: 0.374 CYP2C9-substrate: 0.82
CYP2D6-inhibitor: 0.112 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.192

ADMET: Excretion

Clearance (CL): 10.207 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.237
Rat Oral Acute Toxicity: 0.182 Maximum Recommended Daily Dose: 0.931
Skin Sensitization: 0.855 Carcinogencity: 0.024
Eye Corrosion: 0.009 Eye Irritation: 0.894
Respiratory Toxicity: 0.958
*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
ENC003214 0.753 D04VIS 0.429
ENC002490 0.735 D0S0NK 0.317
ENC002494 0.706 D0D2VS 0.279
ENC002172 0.453 D0R7JT 0.272
ENC001621 0.429 D06XMU 0.272
ENC002492 0.396 D0L2LS 0.269
ENC000956 0.369 D0IX6I 0.265
ENC002941 0.368 D0D1SG 0.265
ENC002748 0.367 D0KR5B 0.265
ENC005461 0.360 D0IL7L 0.265
*Note: the compound similarity was calculated by RDKIT.