Natural Product: ENC002041

NPs Basic Information

Download MOL File
Name
sphaeropsidin C
Molecular Formula C20H28O4
IUPAC Name*
(4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid
SMILES
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)C=C
InChI
InChI=1S/C20H28O4/c1-5-18(4)9-10-20(24)13(12-18)14(21)11-15-17(2,3)7-6-8-19(15,20)16(22)23/h5,12,15,24H,1,6-11H2,2-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1
InChIKey
VIDNIVWPSMVGJV-MVJPYGJCSA-N
Synonyms
sphaeropsidin C; CHEBI:69495; MLS003373235; CHEMBL1934132; SMR002047992; Q27137834; (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid
CAS NA
PubChem CID 10544575
ChEMBL ID CHEMBL1934132
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Hydrophenanthrenes
          • Direct Parent: Hydrophenanthrenes

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: 332.4 ALogp: 3.7
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.742

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.156 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0.03 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.918 Plasma Protein Binding (PPB): 85.00%
Volume Distribution (VD): 0.439 Fu: 15.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.638
CYP2C9-inhibitor: 0.157 CYP2C9-substrate: 0.499
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.105
CYP3A4-inhibitor: 0.347 CYP3A4-substrate: 0.414

ADMET: Excretion

Clearance (CL): 1.007 Half-life (T1/2): 0.502

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.632
Drug-inuced Liver Injury (DILI): 0.028 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.895
Skin Sensitization: 0.602 Carcinogencity: 0.599
Eye Corrosion: 0.734 Eye Irritation: 0.885
Respiratory Toxicity: 0.964
*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
ENC002830 0.600 D04GJN 0.282
ENC002731 0.541 D01CKY 0.279
ENC002831 0.530 D0Q6NZ 0.275
ENC002906 0.433 D0I2SD 0.269
ENC001070 0.417 D0L2LS 0.265
ENC001409 0.415 D0Z1XD 0.263
ENC002923 0.388 D0R7JT 0.257
ENC002083 0.380 D06AEO 0.250
ENC002266 0.375 D0KR5B 0.250
ENC002833 0.374 D0IX6I 0.250
*Note: the compound similarity was calculated by RDKIT.