Natural Product: ENC005235

NPs Basic Information

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Name
(5R*,5aR*,9aR*)-4,5,5a,6,7,8,9,9a-Octahydro-6,6,9a-trimethylnaphtho[1,2-c]furan-5-ol
Molecular Formula C15H22O2
IUPAC Name*
6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-ol
SMILES
CC1(C)CCCC2(C)c3cocc3CC(O)C12
InChI
InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9-17-8-10(11)7-12(16)13(14)15/h8-9,12-13,16H,4-7H2,1-3H3/t12-,13-,15+/m0/s1
InChIKey
OYDRPAIFPPLNFN-KCQAQPDRSA-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: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 234.34 ALogp: 3.3
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 33.4 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.545 MDCK Permeability: 0.00002250
Pgp-inhibitor: 0.006 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.033
30% Bioavailability (F30%): 0.611

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.683 Plasma Protein Binding (PPB): 94.13%
Volume Distribution (VD): 2.099 Fu: 11.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.07 CYP1A2-substrate: 0.368
CYP2C19-inhibitor: 0.284 CYP2C19-substrate: 0.592
CYP2C9-inhibitor: 0.264 CYP2C9-substrate: 0.463
CYP2D6-inhibitor: 0.238 CYP2D6-substrate: 0.84
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.286

ADMET: Excretion

Clearance (CL): 14.831 Half-life (T1/2): 0.132

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.136
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.952 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.143 Carcinogencity: 0.917
Eye Corrosion: 0.003 Eye Irritation: 0.033
Respiratory Toxicity: 0.969
*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.