6-(6-Hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enal

Details

• Internal ID: 22df66ac-e332-43bb-87d7-74480892c830
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enal
• SMILES (Canonical): CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H48O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-25,32H,7,9-17,19H2,1-6H3
• InChI Key: WQGJXPXTLGQILL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5224	52.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6794	67.94%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9395	93.95%
P-glycoprotein inhibitior	-	0.5326	53.26%
P-glycoprotein substrate	-	0.6890	68.90%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.8394	83.94%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.7199	71.99%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.8367	83.67%
CYP2C8 inhibition	-	0.8388	83.88%
CYP inhibitory promiscuity	-	0.6996	69.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9622	96.22%
Skin irritation	+	0.5708	57.08%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8127	81.27%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6237	62.37%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.7984	79.84%
Androgen receptor binding	+	0.7490	74.90%
Thyroid receptor binding	+	0.6641	66.41%
Glucocorticoid receptor binding	+	0.7946	79.46%
Aromatase binding	+	0.7991	79.91%
PPAR gamma	+	0.6424	64.24%
Honey bee toxicity	-	0.7802	78.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9897	98.97%

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	94.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.10%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL3837	P07711	Cathepsin L	85.88%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.67%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.53%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.27%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.00%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.02%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.78%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.31%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.92%	99.18%
CHEMBL2514	O95665	Neurotensin receptor 2	82.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL233	P35372	Mu opioid receptor	81.89%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.90%	96.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.77%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.20%	94.78%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 72729872
• LOTUS: LTS0133486
• wikiData: Q105310707