Helianol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	367c1e77-f748-44b0-8a9f-d68f4baad18e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	3-[(3S,3aS,5aS,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
SMILES (Canonical)	CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CCC(=C(C)C)C3CCCO)C)C)C
SMILES (Isomeric)	C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCCO)C)C)C
InChI	InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3/t23-,25-,26+,27-,28-,29-,30+/m0/s1
InChI Key	PDGUDHUKTNJAMM-CZJMLBNZSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₀H₅₂O
Molecular Weight	428.70 g/mol
Exact Mass	428.401816278 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	9.70

Synonyms

Top

SCHEMBL3130208

1H-Benz[e]indene-6-propanol, 3-(1,5-dimethyl-4-hexenyl)dodecahydro-3a,5a,9b-trimethyl-7-(1-methylethylidene)-, (3S,3aS,5aR,6S,9aS,9bR)-

3-[(3S,3aS,5aS,6S,9aS,9bR)-3-[(1S)-1,5-dimethylhex-4-enyl]-7-isopropylidene-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

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

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.24%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.89%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	90.86%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.56%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.49%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	89.19%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	86.86%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.19%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	85.92%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.57%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.50%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.59%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.93%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.94%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.93%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.65%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.51%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.42%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.22%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.09%	82.69%
CHEMBL238	Q01959	Dopamine transporter	80.90%	95.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.53%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.31%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	80.27%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.01%	98.75%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.