Natural Product: ENC005750

NPs Basic Information

Download MOL File
Name
Robustaditerpene D
Molecular Formula C23H36O5
IUPAC Name*
3-hydroxy-1,4a,7-trimethyl-7-(2-propanoyloxyethyl)-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
SMILES
CCC(=O)OCCC1(C)CCC2C(=CCC3C(C)(C(=O)O)CC(O)CC23C)C1
InChI
InChI=1S/C23H36O5/c1-5-19(25)28-11-10-21(2)9-8-17-15(12-21)6-7-18-22(17,3)13-16(24)14-23(18,4)20(26)27/h6,16-18,24H,5,7-14H2,1-4H3,(H,26,27)/t16-,17+,18-,21-,22-,23+/m1/s1
InChIKey
GHOVRECJIMRSOR-VFEWSWJCSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 392.54 ALogp: 4.3
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.181 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0.033 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.336
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.415 Plasma Protein Binding (PPB): 87.57%
Volume Distribution (VD): 0.442 Fu: 14.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.355
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.781
CYP2C9-inhibitor: 0.102 CYP2C9-substrate: 0.24
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.292 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 3.555 Half-life (T1/2): 0.38

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.715
Skin Sensitization: 0.028 Carcinogencity: 0.615
Eye Corrosion: 0.01 Eye Irritation: 0.021
Respiratory Toxicity: 0.102
*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.