3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Details

• Internal ID: 796d25a6-4e83-484c-8b4c-04d9b15d71eb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 18-hydroxysteroids
• IUPAC Name: 3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• InChI: InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h9,20-22,24-25,31-32H,1,8,10-18H2,2-7H3
• InChI Key: BYMUQHHREJQVPU-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): 40.50 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5657	56.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5299	52.99%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	+	0.7053	70.53%
P-glycoprotein inhibitior	-	0.8338	83.38%
P-glycoprotein substrate	-	0.6429	64.29%
CYP3A4 substrate	+	0.6495	64.95%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8822	88.22%
CYP2C9 inhibition	-	0.9100	91.00%
CYP2C19 inhibition	-	0.8919	89.19%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.9108	91.08%
CYP2C8 inhibition	+	0.6062	60.62%
CYP inhibitory promiscuity	-	0.6463	64.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9437	94.37%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7163	71.63%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.6888	68.88%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4760	47.60%
Acute Oral Toxicity (c)	III	0.7905	79.05%
Estrogen receptor binding	+	0.7961	79.61%
Androgen receptor binding	+	0.7892	78.92%
Thyroid receptor binding	+	0.6862	68.62%
Glucocorticoid receptor binding	+	0.8298	82.98%
Aromatase binding	+	0.6575	65.75%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.7562	75.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.13%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.39%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.19%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.07%	95.38%
CHEMBL2996	Q05655	Protein kinase C delta	83.04%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162932830
• LOTUS: LTS0164866
• wikiData: Q104949572