Natural Product: ENC005061

NPs Basic Information

Download MOL File
Name
Septoreremophilane H
Molecular Formula C16H22O4
IUPAC Name*
methyl2-(6-hydroxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoate
SMILES
C=C(C(=O)OC)C1CC2(C)C(=CC1=O)CC(O)CC2C
InChI
InChI=1S/C16H22O4/c1-9-5-12(17)6-11-7-14(18)13(8-16(9,11)3)10(2)15(19)20-4/h7,9,12-13,17H,2,5-6,8H2,1,3-4H3/t9-,12+,13-,16+/m0/s1
InChIKey
ZGMQOKZQKRQIOV-IRLPFQOPSA-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: Sesquiterpenoids
          • Direct Parent: Eremophilane, 8,9-secoere

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: 278.35 ALogp: 2.0
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.623

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.541 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.004 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.062 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.655 Plasma Protein Binding (PPB): 74.38%
Volume Distribution (VD): 0.457 Fu: 28.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.106 CYP1A2-substrate: 0.856
CYP2C19-inhibitor: 0.691 CYP2C19-substrate: 0.887
CYP2C9-inhibitor: 0.275 CYP2C9-substrate: 0.154
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.147
CYP3A4-inhibitor: 0.446 CYP3A4-substrate: 0.545

ADMET: Excretion

Clearance (CL): 10.204 Half-life (T1/2): 0.538

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.11
Drug-inuced Liver Injury (DILI): 0.285 AMES Toxicity: 0.111
Rat Oral Acute Toxicity: 0.819 Maximum Recommended Daily Dose: 0.265
Skin Sensitization: 0.268 Carcinogencity: 0.871
Eye Corrosion: 0.005 Eye Irritation: 0.047
Respiratory Toxicity: 0.968
*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.