Isohelianol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	38a45193-9fff-48d3-9605-1227f68520e4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	3-[(3S,3aS,5aS,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-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-/m1/s1
InChI Key	PDGUDHUKTNJAMM-GSHMMLCQSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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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
Atomic LogP (AlogP)	8.73
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

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203570-12-1

CHEMBL463551

DTXSID201101267

(3S,3aS,5aS,6S,9aS,9bR)-3-[(1R)-1,5-Dimethyl-4-hexen-1-yl]dodecahydro-3a,5a,9b-trimethyl-7-(1-methylethylidene)-1H-benz[e]indene-6-propanol

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6712	67.12%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.7296	72.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.8778	87.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8703	87.03%
P-glycoprotein inhibitior	-	0.4302	43.02%
P-glycoprotein substrate	-	0.5785	57.85%
CYP3A4 substrate	+	0.6453	64.53%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7659	76.59%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.8875	88.75%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	-	0.6346	63.46%
CYP inhibitory promiscuity	-	0.6592	65.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.6828	68.28%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7907	79.07%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6287	62.87%
skin sensitisation	+	0.6400	64.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7442	74.42%
Acute Oral Toxicity (c)	III	0.7027	70.27%
Estrogen receptor binding	+	0.8802	88.02%
Androgen receptor binding	+	0.7646	76.46%
Thyroid receptor binding	+	0.7129	71.29%
Glucocorticoid receptor binding	+	0.8270	82.70%
Aromatase binding	+	0.7530	75.30%
PPAR gamma	+	0.6993	69.93%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	0.9846	98.46%

Targets

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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

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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.

Smallanthus glabratus