Ruizgenin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f7ba6dc8-25e2-4cfc-bd96-956accbbf80d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
SMILES (Isomeric)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
InChI	InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3
InChI Key	PZNPHSFXILSZTM-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₄
Molecular Weight	432.60 g/mol
Exact Mass	432.32395988 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	5.10
Atomic LogP (AlogP)	4.76
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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Spirostan-3,6-diol #

Oprea1_872651

PZNPHSFXILSZTM-UHFFFAOYSA-N

AKOS000635223

5.alpha.-Spirostan-3.beta.,6.alpha.-diol, (25S)-

Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-

Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirostan-3,6-diol deriv.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9617	96.17%
Caco-2	-	0.5932	59.32%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6709	67.09%
OATP2B1 inhibitior	-	0.5757	57.57%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	-	0.3389	33.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5852	58.52%
BSEP inhibitior	-	0.5769	57.69%
P-glycoprotein inhibitior	-	0.6910	69.10%
P-glycoprotein substrate	-	0.6457	64.57%
CYP3A4 substrate	+	0.7183	71.83%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7331	73.31%
CYP3A4 inhibition	-	0.9273	92.73%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.9341	93.41%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.8823	88.23%
CYP2C8 inhibition	-	0.5615	56.15%
CYP inhibitory promiscuity	-	0.9688	96.88%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.7113	71.13%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5323	53.23%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8732	87.32%
skin sensitisation	-	0.9010	90.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4806	48.06%
Acute Oral Toxicity (c)	III	0.5603	56.03%
Estrogen receptor binding	+	0.7235	72.35%
Androgen receptor binding	+	0.5519	55.19%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	+	0.7670	76.70%
Aromatase binding	+	0.7055	70.55%
PPAR gamma	+	0.5727	57.27%
Honey bee toxicity	-	0.6064	60.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8344	83.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.48%	96.09%
CHEMBL204	P00734	Thrombin	91.46%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.30%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.23%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.46%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.59%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.07%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.73%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	85.08%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL233	P35372	Mu opioid receptor	83.48%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.43%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.79%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.87%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.26%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.90%	95.38%
CHEMBL238	Q01959	Dopamine transporter	80.65%	95.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.55%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.44%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.25%	92.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Agave cocui

Agave lechuguilla

Allium rotundum

Chlorogalum pomeridianum

Solanum bahamense

Solanum incanum

Trichotosia bracteata

Yucca aloifolia

Yucca gloriosa