Rockogenin

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	20161f6a-a8fa-44ff-b58b-683c610c14e3
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)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([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
InChI	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChI Key	BQNMOLSYHYSCMS-TUUYSWIFSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

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

Top

16653-52-4

5alpha,25alpha-Spirostan-3beta,12-diol

(25R)-5alpha-spirostan-3beta,12beta-diol

(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol

(1r,2s,4s,5'r,6r,7s,8r,9s,10r,12s,13s,16s,18s)-5',7,9,13-Tetramethylspiro[5-Oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-Oxane]-10,16-Diol

Spirostan-3,12-diol

SCHEMBL8904672

DTXSID70937213

BQNMOLSYHYSCMS-TUUYSWIFSA-N

CHEBI:186722

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	+	0.9528	95.28%
Caco-2	-	0.5693	56.93%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7066	70.66%
OATP2B1 inhibitior	-	0.5764	57.64%
OATP1B1 inhibitior	+	0.9460	94.60%
OATP1B3 inhibitior	-	0.2207	22.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5852	58.52%
BSEP inhibitior	-	0.6977	69.77%
P-glycoprotein inhibitior	-	0.6649	66.49%
P-glycoprotein substrate	-	0.5134	51.34%
CYP3A4 substrate	+	0.7145	71.45%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7331	73.31%
CYP3A4 inhibition	-	0.8904	89.04%
CYP2C9 inhibition	-	0.9403	94.03%
CYP2C19 inhibition	-	0.9446	94.46%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.8821	88.21%
CYP2C8 inhibition	+	0.4618	46.18%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.6191	61.91%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.7271	72.71%
Human Ether-a-go-go-Related Gene inhibition	-	0.5073	50.73%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8706	87.06%
skin sensitisation	-	0.9097	90.97%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.4917	49.17%
Estrogen receptor binding	+	0.6900	69.00%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	+	0.6499	64.99%
Glucocorticoid receptor binding	+	0.7705	77.05%
Aromatase binding	+	0.6803	68.03%
PPAR gamma	+	0.5962	59.62%
Honey bee toxicity	-	0.5805	58.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8993	89.93%

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
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.73%	89.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.84%	97.31%
CHEMBL233	P35372	Mu opioid receptor	87.41%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	87.12%	98.10%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.49%	98.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.45%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.08%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.94%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.90%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	83.89%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.34%	97.25%
CHEMBL1871	P10275	Androgen Receptor	83.14%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.69%	97.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.40%	95.50%
CHEMBL238	Q01959	Dopamine transporter	81.32%	95.88%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.10%	97.86%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.04%	92.86%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.06%	98.46%

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.

Aframomum zambesiacum

Alisma plantago-aquatica

Clausena anisum-olens

Euphorbia lamprocarpa