15-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-7,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-en-6-ol

Details

• Internal ID: 4114cb13-42f8-4cc2-b494-b1c708de608a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: 15-(6-hydroperoxy-6-methylhept-4-en-2-yl)-7,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-en-6-ol
• SMILES (Canonical): CC(CC=CC(C)(C)OO)C1CCC2C1(CCC34C2CC=C5C3(C4)CCC(C5(C)C)O)C
• SMILES (Isomeric): CC(CC=CC(C)(C)OO)C1CCC2C1(CCC34C2CC=C5C3(C4)CCC(C5(C)C)O)C
• InChI: InChI=1S/C29H46O3/c1-19(8-7-14-25(2,3)32-31)20-9-10-21-22-11-12-23-26(4,5)24(30)13-15-29(23)18-28(22,29)17-16-27(20,21)6/h7,12,14,19-22,24,30-31H,8-11,13,15-18H2,1-6H3
• InChI Key: AYMGCCLETSIKFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₃
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.34469533 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.17
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.5755	57.55%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6089	60.89%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8347	83.47%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8856	88.56%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.5372	53.72%
CYP3A4 substrate	+	0.6787	67.87%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7262	72.62%
CYP3A4 inhibition	-	0.7276	72.76%
CYP2C9 inhibition	-	0.7439	74.39%
CYP2C19 inhibition	-	0.7832	78.32%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.8387	83.87%
CYP2C8 inhibition	-	0.5573	55.73%
CYP inhibitory promiscuity	-	0.5384	53.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9552	95.52%
Skin irritation	-	0.6109	61.09%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6893	68.93%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5856	58.56%
skin sensitisation	-	0.6513	65.13%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8093	80.93%
Acute Oral Toxicity (c)	III	0.4206	42.06%
Estrogen receptor binding	+	0.8964	89.64%
Androgen receptor binding	+	0.7571	75.71%
Thyroid receptor binding	+	0.7291	72.91%
Glucocorticoid receptor binding	+	0.8187	81.87%
Aromatase binding	+	0.6862	68.62%
PPAR gamma	+	0.5848	58.48%
Honey bee toxicity	-	0.7589	75.89%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	98.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL240	Q12809	HERG	96.65%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.86%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.59%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	88.19%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.67%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.32%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.12%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.93%	91.07%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.85%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.74%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.48%	96.61%
CHEMBL233	P35372	Mu opioid receptor	82.32%	97.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.27%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.13%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.97%	100.00%
CHEMBL5028	O14672	ADAM10	80.90%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.51%	89.62%

Plants that contains it

• Aglaia grandis

Cross-Links

• PubChem: 163014507
• LOTUS: LTS0204043
• wikiData: Q104921212