4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(2-methyl-5-propan-2-ylideneoxolan-2-yl)-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

Details

• Internal ID: 2201b6f9-d5e1-442e-a63c-e5c0bef5652d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(2-methyl-5-propan-2-ylideneoxolan-2-yl)-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
• InChI: InChI=1S/C30H48O4/c1-18(2)22-11-15-30(7,34-22)20-10-13-28(5)19(20)8-9-24-26(3)16-21(32)25(33)27(4,17-31)23(26)12-14-29(24,28)6/h8,20-21,23-25,31-33H,9-17H2,1-7H3
• InChI Key: XOPJRPHOKFEGKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9717	97.17%
Caco-2	-	0.5135	51.35%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7425	74.25%
OATP2B1 inhibitior	-	0.7097	70.97%
OATP1B1 inhibitior	+	0.8845	88.45%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.7400	74.00%
BSEP inhibitior	+	0.7246	72.46%
P-glycoprotein inhibitior	-	0.6288	62.88%
P-glycoprotein substrate	-	0.6856	68.56%
CYP3A4 substrate	+	0.6636	66.36%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.7490	74.90%
CYP3A4 inhibition	-	0.8133	81.33%
CYP2C9 inhibition	-	0.8379	83.79%
CYP2C19 inhibition	-	0.8661	86.61%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8922	89.22%
CYP2C8 inhibition	+	0.5659	56.59%
CYP inhibitory promiscuity	-	0.8179	81.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5620	56.20%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9479	94.79%
Skin irritation	-	0.5544	55.44%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.8870	88.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7998	79.98%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8859	88.59%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6844	68.44%
Acute Oral Toxicity (c)	III	0.5169	51.69%
Estrogen receptor binding	+	0.7249	72.49%
Androgen receptor binding	+	0.7575	75.75%
Thyroid receptor binding	+	0.6200	62.00%
Glucocorticoid receptor binding	+	0.7304	73.04%
Aromatase binding	+	0.7413	74.13%
PPAR gamma	+	0.5746	57.46%
Honey bee toxicity	-	0.8573	85.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9632	96.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.54%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.70%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.92%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.71%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.20%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.49%	96.77%

Plants that contains it

• Salvia santolinifolia

Cross-Links

• PubChem: 163087974
• LOTUS: LTS0250394
• wikiData: Q105337848