2-[5-methyl-5-(4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]propan-2-ol

Details

• Internal ID: 63b5e56f-81ee-44c3-a3f2-52f92823fbac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[5-methyl-5-(4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]propan-2-ol
• SMILES (Canonical): CC1(CCCC2(C1CCC3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)15-9-16-27(5)22(25)13-18-29(7)23(27)11-10-20-21(12-17-28(20,29)6)30(8)19-14-24(32-30)26(3,4)31/h20-24,31H,9-19H2,1-8H3
• InChI Key: QSEHIGFXDFOYFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.77
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5335	53.35%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5605	56.05%
OATP2B1 inhibitior	-	0.5788	57.88%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7002	70.02%
P-glycoprotein inhibitior	-	0.6724	67.24%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	+	0.6879	68.79%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.7877	78.77%
CYP2C9 inhibition	-	0.7043	70.43%
CYP2C19 inhibition	-	0.5714	57.14%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.7044	70.44%
CYP2C8 inhibition	+	0.5584	55.84%
CYP inhibitory promiscuity	-	0.7448	74.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5686	56.86%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7011	70.11%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7467	74.67%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6643	66.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8285	82.85%
Acute Oral Toxicity (c)	III	0.6752	67.52%
Estrogen receptor binding	+	0.8050	80.50%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.6744	67.44%
Glucocorticoid receptor binding	+	0.7706	77.06%
Aromatase binding	+	0.7008	70.08%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7926	79.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9406	94.06%

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	98.21%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.58%	96.61%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	89.85%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.77%	97.31%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.36%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.32%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.08%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.80%	99.18%
CHEMBL1871	P10275	Androgen Receptor	85.61%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.37%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	85.01%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.01%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.49%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.92%	92.62%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.21%	88.81%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.98%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.72%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%

Plants that contains it

• Pyrrosia lingua

Cross-Links

• PubChem: 163002537
• LOTUS: LTS0218145
• wikiData: Q105226893