Ruscogenin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	d927404b-79fb-4ad1-b275-b5b9a54f2ee1
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1
SMILES (Isomeric)	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
InChI	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key	QMQIQBOGXYYATH-IDABPMKMSA-N
Popularity	205 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₇H₄₂O₄
Molecular Weight	430.60 g/mol
Exact Mass	430.30830982 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	4.70
Atomic LogP (AlogP)	4.68
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

Top

472-11-7

UNII-BXI92R2VUJ

BXI92R2VUJ

CHEBI:8913

Spirost-5-ene-1,3-diol, (1b,3b,25R)-

(1beta,3beta,25R)-Spirost-5-ene-1,3-diol

EINECS 207-447-2

(25R)-spirost-5-en-1beta,3beta-diol

(25R)-Spirost-5-ene-1beta,3beta-diol

Spirost-5-ene-1,3-diol, (1.beta.,3.beta.,25R)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9482	94.82%
Caco-2	-	0.5959	59.59%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6377	63.77%
OATP2B1 inhibitior	-	0.7145	71.45%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8537	85.37%
P-glycoprotein inhibitior	-	0.5834	58.34%
P-glycoprotein substrate	+	0.5264	52.64%
CYP3A4 substrate	+	0.7237	72.37%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.8576	85.76%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.9562	95.62%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	+	0.6409	64.09%
CYP inhibitory promiscuity	-	0.8985	89.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4463	44.63%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9653	96.53%
Skin irritation	+	0.5709	57.09%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4537	45.37%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6726	67.26%
skin sensitisation	-	0.8688	86.88%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.5275	52.75%
Estrogen receptor binding	+	0.7653	76.53%
Androgen receptor binding	+	0.7114	71.14%
Thyroid receptor binding	+	0.7001	70.01%
Glucocorticoid receptor binding	+	0.7858	78.58%
Aromatase binding	+	0.7253	72.53%
PPAR gamma	+	0.5978	59.78%
Honey bee toxicity	-	0.6498	64.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9543	95.43%

Targets

Top

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	98.02%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.76%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.59%	86.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.20%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.95%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.22%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.16%	87.16%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.55%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.84%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.34%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.45%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.20%	94.45%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.17%	94.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.91%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.00%	97.28%

Plants that contains it

Top

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.

Adina eurhyncha

Agave parryi var. huachucensis

Aloe vera

Angiopteris helferiana

Anisomeles indica

Anomospermum grandifolium

Catunaregam longispina