Natural Product: ENC001412

NPs Basic Information

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Name
Phytyl acetate
Molecular Formula C22H42O2
IUPAC Name*
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C
InChI
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1
InChIKey
JIGCTXHIECXYRJ-ILWBRPEASA-N
Synonyms
10236-16-5; Phytyl acetate; (E)-Phytyl acetate; 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, 1-acetate, (2E,7R,11R)-; Phytyl acetate, (E)-; (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate; [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate; 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)-; 5YJX2M386O; CHEMBL3356397; 3,7,11,15-Tetramethyl-2-hexadecenyl Acetate; EINECS 233-565-9; UNII-5YJX2M386O; (R-(R*,R*-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl acetate; 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (R-(R*,R*-(E)))-; 2-Hexadecen-1-ol,3,7,11,15-tetramethyl-, acetate, (R-(R*,R*-(E))); TRANS-PHYTYL ACETATE; SCHEMBL4990812; (E,R,R)-PHYTYL ACETATE; DTXSID00893616; ZINC5758645; FEMA NO. 4197, E-; BDBM50041413; MFCD00673238; AKOS025293976; (7R,11R)-TRANS-PHYTOL ACETATE; 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (theta-(theta,theta-(E)))-; AS-77017; Q27263062; (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ylacetate; Acetic acid (7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester; (7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl acetate, AldrichCPR; Acetic acid (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester
CAS 10236-16-5
PubChem CID 637195
ChEMBL ID CHEMBL3356397
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Acyclic diterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 338.6 ALogp: 8.8
HBD: 0 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 24 QED Weighted: 0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.712 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.781 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.994
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.396 Plasma Protein Binding (PPB): 99.06%
Volume Distribution (VD): 1.557 Fu: 2.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.335 CYP1A2-substrate: 0.178
CYP2C19-inhibitor: 0.474 CYP2C19-substrate: 0.123
CYP2C9-inhibitor: 0.344 CYP2C9-substrate: 0.768
CYP2D6-inhibitor: 0.294 CYP2D6-substrate: 0.031
CYP3A4-inhibitor: 0.371 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 4.047 Half-life (T1/2): 0.165

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.482 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.147
Skin Sensitization: 0.965 Carcinogencity: 0.03
Eye Corrosion: 0.894 Eye Irritation: 0.96
Respiratory Toxicity: 0.109
*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.