Details of Natural Product (NP)

General Information of Natural Product (ID: NP0661)
  Natural Product Name
Benzyl Isovalerate
  Synonyms
Benzyl isovalerate; Benzyl 3-methylbutanoate; 103-38-8; Butanoic acid, 3-methyl-, phenylmethyl ester; Benzyl 3-methylbutyrate; ISOVALERIC ACID, BENZYL ESTER; Benzyl isopentanoate; Phenylmethyl 3-methylbutanoate; Benzyl 3-methyl butyrate; Benzyl isovalerianate; Isopropyl acetic acid, benzyl ester; Isopentanoic acid, phenylmethyl ester; benzylisovalerate; UNII-87UKH01DMA; Butanoic acid, 3-methyl-, phenylethyl ester; NSC 46124; 87UKH01DMA; Benzyl isovalerate (natural); FEMA No. 2152; EINECS 203-106-7; BRN 2503435; AI3-02953; Phenylmethyl isovalerate; Isovaleric acid-benzyl ester; DSSTox_CID_27603; DSSTox_RID_82446; DSSTox_GSID_47603; SCHEMBL111390; WLN: 1Y1&1VO1R; Butanoic acid, phenylethyl ester; CHEMBL3184059; DTXSID1047603; FEMA 2152; Phenyl methyl 3-methyl butanoate; 3-methylbutyric acid benzyl ester; Phenylmethyl (benzyl) isovalerate; CHEBI:179904; NCI-C-54717; NSC46124; ZINC1677791; Tox21_302504; 5996AF; MFCD00048348; NSC-46124; AKOS024437454; MCULE-6991735755; 3-methylbutanoic acid phenylmethyl ester; Benzyl isovalerate, >=98%, FCC, FG; NCGC00256892-01; AS-58238; CAS-103-38-8; DB-040448; CS-0273910; FT-0622772; D95343; Q27269851; Z18259706
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  Formula C12H16O2
  Weight 192.25
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
  InChI Key HVJKZICIMIWFCP-UHFFFAOYSA-N
  Isomeric SMILES CC(C)CC(=O)OCC1=CC=CC=C1
  Canonical SMILES CC(C)CC(=O)OCC1=CC=CC=C1
  External Links PubChem ID 7651
CAS ID 103-38-8
NPASS ID NPC220893
CHEMBL ID CHEMBL3184059
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Artemisia annua
  Factor Name: Cultivar Comparison [1]
              Species Info Factor Info
               Experiment Detail
Populations of A. annua cultivar 'Jeevanraksha' and accession Suraksha were grown in the experimental field plot of the Institute at New Delhi. The seeds were sown in January 2004, seedlings transplanted in late February 2004 and aerial parts (flowers, leaves and stems from the upper 0.5 m of crop canopy) sampled in late October 2004.
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               Factor Function
Ninety-seven compounds comprising 91.3% of the total oil of 'Jeevanraksha' were identified. Forty-three monoterpenes (56.6%), 32 sesquiterpenes (31.1%), and 2 diterpenes (0.2%) comprised bulk of the oil (87.9%). The oil was devoid of artemisia ketone and contained camphor (13.5%), 1,8-cineole (9.4%), trans-sabinol (7.1%), p-mentha-1(7), 5-dien-2-ol (6.3%), myrcene (4.7%), germacrene D (4.4%), (E)-beta-farnesene (3.9%), beta-caryophyllene (3.7%), dihydroartemisinic lactone (3.0%) and p-cymene (2.0%) as the major constituents. Eighty-six compounds representing 93.3% of the composition were identified in the Suraksha oil. This oil contained artemisia ketone (47%), 1,8-cineole (8.4%), camphor (5.9%) and alpha-pinene (5.2%) as the major components.
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               Factor Part Location NP Content
 
Artemisia annua accessions Suraksha
 Aerial parts India
NP Content: 0.4 %
 
Artemisia annua cv. Jeevanraksha
 Aerial parts India
NP Content: 0.1 %
      Species Name: Ferulago angulata
  Factor Name: Locality Variation [2]
              Species Info Factor Info
               Experiment Detail
Fresh F.angulata were leaves gathered and air dried in May, 2004 and the seeds collected in October, 2004 from both habitats (Shahoo and Nevakoh Mountains), Kermanshah Province western Iran.
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               Factor Function
The oil yield from seed was 5-fold that from leaves (3.2%/100g compared to 0.63%/100g). Cis-ocimene was the major constituent of the seed oil from both regions (64.8% and 76.11%) and a prominent constituent (>20% of the total oil) of the leaf oils of both habitats. alpha-Pinene was the next main component (7-27%) of all 4 oils. Seed oils, with one major component (cis-ocimene), differed from the leaf oils, which were composed mostly of 3 components (alpha-pinene, cis-ocimene, & germacrene D). Distinctions between the oils of the two habitats were less marked than the leaf-oil/seed-oil differences; the cis-ocimene content was higher and alpha-pinene was less in both seedand leaf-oils of the Shahoo habitats than the Nevakoh ecotype; trans-verbenol was absent from the Shahoo leaves, but reached a content of 5.8% in Nevahoh leaf-oil. Further distinctions were found in the content/presence/absence of 20-30 minor components of the oils.
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               Factor Part Location NP Content
 
Seed: (Locality: Nevakoh Mountains, Kermanshah Province, western Iran)
 Seeds Iran
NP Content: <0.05 %
References
1 Volatile Metabolite Compositions of the Essential Oil from Aerial Parts of Ornamental and Artemisinin Rich Cultivars of Artemisia annua
2 The constituents of essential oils of Ferulago Angulata (SCHLECHT.) BOISS at two different habitals, Nevakoh and Shahoo, Zagross mountain, western Iran