NPs Basic Information

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

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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

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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.