4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Details

• Internal ID: 1a3b3e85-fdbf-47fe-a8eb-dc2aa5275f37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C
• SMILES (Isomeric): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C
• InChI: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3
• InChI Key: XWMMEBCFHUKHEX-UHFFFAOYSA-N
• Popularity: 64 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.10

Synonyms

• 1059-14-9
• a-Lactucerol
• Pyrethrol
• a-Anthesterin
• Inusterol A
• XWMMEBCFHUKHEX-UHFFFAOYSA-N
• Urs-20(30)-en-3-ol #
• BCP31649
• 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL241	Q14432	Phosphodiesterase 3A	94.45%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.21%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.18%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.15%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.85%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	87.21%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.42%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.84%	97.25%
CHEMBL204	P00734	Thrombin	83.67%	96.01%
CHEMBL1937	Q92769	Histone deacetylase 2	83.46%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%

Plants that contains it

• Achillea millefolium
• Ageratina riparia
• Arabidopsis thaliana
• Balanophora japonica
• Bejaranoa semistriata
• Berkheya zeyheri
• Bishopanthus soliceps
• Calendula officinalis
• Calotropis procera
• Carthamus mareoticus
• Centaurea regia
• Chamaemelum nobile
• Chondrilla juncea
• Cichorium spinosum
• Cirsium arvense
• Cirsium arvense var. integrifolium
• Cornus kousa
• Cota palaestina
• Crepidiastrum denticulatum subsp. denticulatum
• Cyclolepis genistoides
• Cynara cardunculus
• Dittrichia viscosa subsp. viscosa
• Endopappus macrocarpus subsp. macrocarpus
• Eremanthus crotonoides
• Eupatorium fortunei
• Euphorbia maculata
• Euphorbia tirucalli
• Euphorbia watanabei
• Goyazianthus tetrastichus
• Helianthus annuus
• Himalaiella deltoidea
• Hymenopappus scabiosaeus
• Inula salsoloides
• Isertia hypoleuca
• Ixeridium gracile
• Ixeris chinensis
• Lactuca indica
• Lactuca virosa
• Liabum solidagineum
• Lithocarpus irwinii
• Montanoa leucantha
• Moscharia pinnatifida
• Mutisia orbignyana
• Nassauvia argentea
• Onopordum acanthium
• Pegolettia senegalensis
• Picradeniopsis schaffneri
• Picris hieracioides
• Pleiotaxis rugosa
• Pterocaulon virgatum
• Saussurea petrovii
• Senecio chionophilus
• Taraxacum officinale

Cross-Links

• PubChem: 610148
• LOTUS: LTS0256994
• wikiData: Q105343603