Natural Product: ENC002087

NPs Basic Information

Download MOL File
Name
Sphaeropsidin E
Molecular Formula C20H32O3
IUPAC Name*
(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
SMILES
C[C@]12CCCC([C@@H]1C[C@H](C3=C2[C@H](C[C@]([C@@H]3O)(C)C=C)O)O)(C)C
InChI
InChI=1S/C20H32O3/c1-6-19(4)11-13(22)16-15(17(19)23)12(21)10-14-18(2,3)8-7-9-20(14,16)5/h6,12-14,17,21-23H,1,7-11H2,2-5H3/t12-,13+,14+,17-,19+,20+/m1/s1
InChIKey
PEVPTRLNHNJRMF-FKSZAOESSA-N
Synonyms
Sphaeropsidin E; CHEBI:69497; Q27137837; (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
CAS NA
PubChem CID 10947171
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: Diterpenoids
          • Direct Parent: Diterpenoids

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: 320.5 ALogp: 2.8
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.641

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.836 MDCK Permeability: 0.00001810
Pgp-inhibitor: 0.932 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.381
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.501 Plasma Protein Binding (PPB): 76.04%
Volume Distribution (VD): 1.826 Fu: 26.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.154
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.061 CYP2C9-substrate: 0.177
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.535 CYP3A4-substrate: 0.281

ADMET: Excretion

Clearance (CL): 6.097 Half-life (T1/2): 0.068

ADMET: Toxicity

hERG Blockers: 0.284 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.075 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.98 Maximum Recommended Daily Dose: 0.998
Skin Sensitization: 0.399 Carcinogencity: 0.809
Eye Corrosion: 0.512 Eye Irritation: 0.636
Respiratory Toxicity: 0.985
*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
ENC002921 0.472 D04VIS 0.265
ENC002832 0.376 D0Y2YP 0.250
ENC001070 0.365 D0L2LS 0.248
ENC002831 0.363 D0KR5B 0.245
ENC002083 0.363 D0Q6NZ 0.245
ENC002266 0.356 D05BTM 0.243
ENC000946 0.352 D08SVH 0.243
ENC002221 0.351 D0T2PL 0.243
ENC002923 0.350 D04SFH 0.240
ENC005921 0.348 D0I2SD 0.240
*Note: the compound similarity was calculated by RDKIT.