Squalane

Details

• Internal ID: bb8dd773-54ab-4905-8338-732b5e14ffd3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,6,10,15,19,23-hexamethyltetracosane
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
• InChI Key: PRAKJMSDJKAYCZ-UHFFFAOYSA-N
• Popularity: 2,358 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₆₂
• Molecular Weight: 422.80 g/mol
• Exact Mass: 422.485151978 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 14.70

Synonyms

• 111-01-3
• 2,6,10,15,19,23-Hexamethyltetracosane
• Perhydrosqualene
• Dodecahydrosqualene
• Cosbiol
• Hexamethyltetracosane
• Vitabiosol
• Spinacane
• Robane
• Tetracosane, 2,6,10,15,19,23-hexamethyl-
• Hexamethyl tetracosane
• Caswell No. 482A
• Squalan
• NSC 6851
• Squalane [NF]
• Squalane [USAN]
• squalane-d62
• Pripure 3759
• NSC-6851
• EINECS 203-825-6
• EPA Pesticide Chemical Code 045503
• BRN 0776019
• Dermane
• UNII-GW89575KF9
• AI3-36494
• CCRIS 9473
• DTXSID0046513
• GW89575KF9
• Squalane (NF)
• NCGC00165976-01
• EC 203-825-6
• 4-01-00-00593 (Beilstein Handbook Reference)
• DTXCID8026513
• CAS-111-01-3
• Squalane N
• C30H62
• MFCD00008953
• Squalane, 99%
• SQUALANE [INCI]
• SQUALANE [II]
• SQUALANE [MI]
• SQUALANE [VANDF]
• SQUALANE [MART.]
• SQUALANE [USP-RS]
• SQUALANE [WHO-DD]
• Squalane, analytical standard
• SQUALANE [EP IMPURITY]
• SQUALANE [EP MONOGRAPH]
• CHEMBL1552157
• NSC6851
• HY-N7113
• Tox21_112277
• s5407
• Squalane, technical, >=95% (GC)
• AKOS016012911
• Tox21_112277_1
• CCG-268918
• CS-W014458
• DB11420
• Squalane 100 microg/mL in Acetonitrile
• 2,10,15,19,23-Hexamethyltetracosane
• NCGC00165976-02
• AS-63438
• LS-148872
• Tetracosane,6,10,15,19,23-hexamethyl-
• FT-0631621
• H0096
• D05915
• H12051
• Tetracosano, 2,6,10,15,19,23-hexametil-
• A894816
• Q380055
• SR-01000944750
• 2, 6, 10, 15, 19, 23- hexamethyltetracosane
• SR-01000944750-1
• W-109407
• Squalane, European Pharmacopoeia (EP) Reference Standard
• Hexamethyltetracosane, 2,6,10,15,19,23-; (Squalane)
• Hexamethyltetracosane, 2,6,10,15,19,23-; (Squalane)
• Squalane, United States Pharmacopeia (USP) Reference Standard
• Squalane, Pharmaceutical Secondary Standard; Certified Reference Material
• DH7
• Dodecahydrosqualene; Hexamethyltetracosane; Squalane; Tetracosane, 2,6,10,15,19,23-hexamethyl-, (all-E)-
• InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	31622.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	89.85%	93.31%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	84.49%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.76%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.58%	93.56%

Plants that contains it

• Morus alba
• Porella cordaeana
• Tessaria integrifolia
• Vincetoxicum hirsutum

Cross-Links

• PubChem: 8089
• NPASS: NPC172053
• ChEMBL: CHEMBL1552157
• LOTUS: LTS0166594
• wikiData: Q380055