NPs Basic Information

Name
Stemphol C
Molecular Formula C21H34O6
IUPAC Name*
(2S,3R,4S,5S,6R)-2-(3-butyl-2,4-dihydroxy-6-pentylphenyl)-6-methyloxane-3,4,5-triol
SMILES
CCCCCC1=CC(=C(C(=C1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O)CCCC)O
InChI
InChI=1S/C21H34O6/c1-4-6-8-9-13-11-15(22)14(10-7-5-2)18(24)16(13)21-20(26)19(25)17(23)12(3)27-21/h11-12,17,19-26H,4-10H2,1-3H3/t12-,17-,19+,20-,21+/m1/s1
InChIKey
BXDSSSHSCHNSBQ-VBDUKTTISA-N
Synonyms
Stemphol C
CAS NA
PubChem CID 139589437
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Phenolic glycosides

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: 382.5 ALogp: 3.6
HBD: 5 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 2
Heavy Atoms: 27 QED Weighted: 0.44

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.051 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0.186 Pgp-substrate: 0.631
Human Intestinal Absorption (HIA): 0.705 20% Bioavailability (F20%): 0.952
30% Bioavailability (F30%): 0.384

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 97.71%
Volume Distribution (VD): 0.883 Fu: 2.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.193 CYP1A2-substrate: 0.775
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.674
CYP2C9-inhibitor: 0.259 CYP2C9-substrate: 0.959
CYP2D6-inhibitor: 0.387 CYP2D6-substrate: 0.335
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 5.274 Half-life (T1/2): 0.678

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.121
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.618
Rat Oral Acute Toxicity: 0.186 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.925 Carcinogencity: 0.031
Eye Corrosion: 0.003 Eye Irritation: 0.138
Respiratory Toxicity: 0.368
*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
ENC003812 1.000 D00HCQ 0.294
ENC000955 0.446 D0O1UZ 0.283
ENC004787 0.390 D01TNW 0.280
ENC000863 0.385 D0P1FO 0.269
ENC003707 0.382 D0L7AS 0.246
ENC003582 0.382 D06BQU 0.243
ENC004773 0.356 D0HR8Z 0.242
ENC004248 0.349 D08DFX 0.240
ENC003628 0.348 D0H3KI 0.238
ENC002935 0.347 D0I9HF 0.232
*Note: the compound similarity was calculated by RDKIT.