Natural Product: ENC002222

NPs Basic Information

Download MOL File
Name
(-)-Globulol
Molecular Formula C15H26O
IUPAC Name*
(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O
InChI
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1
InChIKey
AYXPYQRXGNDJFU-QTPLKFIXSA-N
Synonyms
(-)-Globulol; Globulol; 489-41-8; G66H9XM0JK; (1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol; UNII-G66H9XM0JK; NSC-152470; EINECS 207-696-7; NSC 152470; SCHEMBL60792; GLOBULOL, (-)-; CHEMBL2171207; CHEBI:167415; DTXSID801318741; 1H-CYCLOPROP(E)AZULEN-4-OL, DECAHYDRO-1,1,4,7-TETRAMETHYL-, (1AR-(1A.ALPHA.,4.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.BETA.,7B.ALPHA.))-; ZINC5528095; MFCD00042615; (1AR-(1aalpha,4alpha,4aalpha,7alpha,7abeta,7balpha))-decahydro-1,1,4,7-tetramethyl-1H-cycloprop(e)azulen-4-ol; (-)-Globulol, >=98.5% (sum of enantiomers, GC); Q27278826; (1AR-(1A.ALPHA.,4.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.BETA.,7B.ALPHA.))-DECAHYDRO-1,1,4,7-TETRAMETHYL-1H-CYCLOPROP(E)AZULEN-4-OL; 1H-CYCLOPROP(E)AZULEN-4-OL, DECAHYDRO-1,1,4,7-TETRAMETHYL-, (1AR,4R,4AR,7R,7AS,7BS)-
CAS 489-41-8
PubChem CID 12304985
ChEMBL ID CHEMBL2171207
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: 5,10-cycloaromadendrane s

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 222.37 ALogp: 3.7
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.563 MDCK Permeability: 0.00003360
Pgp-inhibitor: 0.011 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.554
30% Bioavailability (F30%): 0.469

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 96.12%
Volume Distribution (VD): 1.286 Fu: 3.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.567 CYP1A2-substrate: 0.564
CYP2C19-inhibitor: 0.226 CYP2C19-substrate: 0.917
CYP2C9-inhibitor: 0.256 CYP2C9-substrate: 0.467
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.447
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.465

ADMET: Excretion

Clearance (CL): 8.036 Half-life (T1/2): 0.44

ADMET: Toxicity

hERG Blockers: 0.09 Human Hepatotoxicity (H-HT): 0.109
Drug-inuced Liver Injury (DILI): 0.191 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.124 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.417 Carcinogencity: 0.033
Eye Corrosion: 0.985 Eye Irritation: 0.864
Respiratory Toxicity: 0.937
*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.