17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 229e91e6-8e98-472f-8336-99b05bf3de35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(CCC(C)(C(=C)C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
• SMILES (Isomeric): CC(CCC(C)(C(=C)C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
• InChI: InChI=1S/C31H52O2/c1-20(2)31(9,33)19-12-21(3)22-13-17-30(8)24-10-11-25-27(4,5)26(32)15-16-28(25,6)23(24)14-18-29(22,30)7/h21-22,25-26,32-33H,1,10-19H2,2-9H3
• InChI Key: NRRWCVYKSYEFCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.84
• H-Bond Acceptor: 2
• 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	+	0.9971	99.71%
Caco-2	+	0.5748	57.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5311	53.11%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8627	86.27%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6254	62.54%
P-glycoprotein inhibitior	-	0.5881	58.81%
P-glycoprotein substrate	-	0.5747	57.47%
CYP3A4 substrate	+	0.6581	65.81%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.8480	84.80%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.8936	89.36%
CYP2C8 inhibition	+	0.4468	44.68%
CYP inhibitory promiscuity	-	0.5587	55.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9346	93.46%
Skin irritation	+	0.5158	51.58%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6569	65.69%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7718	77.18%
skin sensitisation	+	0.4908	49.08%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.4707	47.07%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	+	0.6795	67.95%
Androgen receptor binding	+	0.7691	76.91%
Thyroid receptor binding	+	0.7147	71.47%
Glucocorticoid receptor binding	+	0.7716	77.16%
Aromatase binding	+	0.7277	72.77%
PPAR gamma	+	0.5452	54.52%
Honey bee toxicity	-	0.7311	73.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL233	P35372	Mu opioid receptor	92.04%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	90.07%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	87.34%	95.42%
CHEMBL226	P30542	Adenosine A1 receptor	85.68%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.55%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	83.75%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.10%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.08%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.42%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.85%	89.05%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.72%	92.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%
CHEMBL236	P41143	Delta opioid receptor	80.31%	99.35%
CHEMBL1937	Q92769	Histone deacetylase 2	80.02%	94.75%

Plants that contains it

• Euphorbia corollata

Cross-Links

• PubChem: 12303963
• LOTUS: LTS0112247
• wikiData: Q105184791