Sunpollenol

Details

• Internal ID: fc9d31aa-3492-4a2c-813f-0ab369d40bcb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives
• IUPAC Name: 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-3a,9b,11a-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CCC4(C3CCCO4)C(C)(C)O)C)C)C
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC[C@@]4([C@H]3CCCO4)C(C)(C)O)C)C)C
• InChI: InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)31)25(13-10-20-32-30)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,27+,28-,29+,30+/m0/s1
• InChI Key: JNEHSZSTSJZRIW-SOHIRCJKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.94
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL512647
• SCHEMBL6525566
• DTXSID401100015
• 640737-91-3
• (4aS,4bR,6aS,7S,9aR,9bS,11aR)-7-[(1S)-1,5-Dimethyl-4-hexen-1-yl]tetradecahydro-alpha,alpha,4b,6a,9a-pentamethylcyclopenta[5,6]naphtho[2,1-b]pyran-11a(2H)-methanol
• 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-3a,9b,11a-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.5281	52.81%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5985	59.85%
OATP2B1 inhibitior	-	0.7200	72.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8695	86.95%
P-glycoprotein inhibitior	-	0.5560	55.60%
P-glycoprotein substrate	-	0.7160	71.60%
CYP3A4 substrate	+	0.6546	65.46%
CYP2C9 substrate	-	0.5558	55.58%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.8045	80.45%
CYP2C9 inhibition	-	0.6876	68.76%
CYP2C19 inhibition	-	0.6704	67.04%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.7795	77.95%
CYP2C8 inhibition	-	0.6509	65.09%
CYP inhibitory promiscuity	-	0.6093	60.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6565	65.65%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7135	71.35%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.7628	76.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8556	85.56%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6960	69.60%
skin sensitisation	-	0.5699	56.99%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7518	75.18%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	+	0.8640	86.40%
Androgen receptor binding	+	0.7307	73.07%
Thyroid receptor binding	+	0.6957	69.57%
Glucocorticoid receptor binding	+	0.8005	80.05%
Aromatase binding	+	0.8333	83.33%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.7599	75.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.44%	96.61%
CHEMBL233	P35372	Mu opioid receptor	91.42%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	91.25%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.80%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.18%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.94%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.77%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.82%	90.08%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.74%	91.03%
CHEMBL236	P41143	Delta opioid receptor	86.38%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.83%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.74%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.64%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.51%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	83.87%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.59%	82.69%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.36%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.32%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.27%	89.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.81%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.56%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.10%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.97%	91.07%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	81.83%	99.17%
CHEMBL1977	P11473	Vitamin D receptor	81.70%	99.43%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.62%	92.88%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 10321266
• LOTUS: LTS0014829
• wikiData: Q105131861