8-(4-hydroxy-4-methylpent-2-enyl)-1,1,4b,6a,8,10a-hexamethyl-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol

Details

• Internal ID: 115c9364-3d9e-48b6-9f99-522d11c7c0b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-(4-hydroxy-4-methylpent-2-enyl)-1,1,4b,6a,8,10a-hexamethyl-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol
• InChI: InChI=1S/C30H50O2/c1-25(2,32)14-9-15-27(5)16-19-30(8)23-12-10-21-22(11-13-24(31)26(21,3)4)29(23,7)18-17-28(30,6)20-27/h9-10,14,22-24,31-32H,11-13,15-20H2,1-8H3
• InChI Key: HECQZXMHUDPGOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

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	+	0.5127	51.27%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6386	63.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9810	98.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7951	79.51%
P-glycoprotein inhibitior	-	0.5884	58.84%
P-glycoprotein substrate	-	0.5993	59.93%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7563	75.63%
CYP3A4 inhibition	-	0.7781	77.81%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.7396	73.96%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.8802	88.02%
CYP2C8 inhibition	+	0.5251	52.51%
CYP inhibitory promiscuity	-	0.6022	60.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.5347	53.47%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6436	64.36%
skin sensitisation	+	0.5930	59.30%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6867	68.67%
Acute Oral Toxicity (c)	III	0.8304	83.04%
Estrogen receptor binding	+	0.8666	86.66%
Androgen receptor binding	+	0.6932	69.32%
Thyroid receptor binding	+	0.7418	74.18%
Glucocorticoid receptor binding	+	0.7581	75.81%
Aromatase binding	+	0.7256	72.56%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9858	98.58%

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	96.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	93.04%	99.43%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.85%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.89%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.76%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.90%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.05%	89.34%

Plants that contains it

• Salacia chinensis

Cross-Links

• PubChem: 163042604
• LOTUS: LTS0243785
• wikiData: Q105026739