17-(2,6-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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	d4cf82a1-e365-4cde-8a1a-77dca997dbbd
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name	17-(2,6-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
SMILES (Isomeric)	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
InChI	InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3
InChI Key	KFLDRYHMXLUSFO-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₆
Molecular Weight	464.60 g/mol
Exact Mass	464.31378912 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	1.40
Atomic LogP (AlogP)	2.88
H-Bond Acceptor	6
H-Bond Donor	5
Rotatable Bonds	5

Synonyms

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There are no found synonyms.

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	+	0.9938	99.38%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8310	83.10%
OATP2B1 inhibitior	-	0.7209	72.09%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7981	79.81%
P-glycoprotein inhibitior	-	0.6776	67.76%
P-glycoprotein substrate	-	0.5150	51.50%
CYP3A4 substrate	+	0.6766	67.66%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.9278	92.78%
CYP2C8 inhibition	-	0.6874	68.74%
CYP inhibitory promiscuity	-	0.8761	87.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6900	69.00%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.9503	95.03%
Skin irritation	+	0.6543	65.43%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5754	57.54%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8815	88.15%
Acute Oral Toxicity (c)	III	0.5365	53.65%
Estrogen receptor binding	+	0.8226	82.26%
Androgen receptor binding	+	0.7277	72.77%
Thyroid receptor binding	+	0.6427	64.27%
Glucocorticoid receptor binding	+	0.8150	81.50%
Aromatase binding	+	0.6978	69.78%
PPAR gamma	-	0.5430	54.30%
Honey bee toxicity	-	0.8407	84.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9934	99.34%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.15%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.01%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.79%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.79%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.66%	95.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.76%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.34%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.12%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.23%	96.90%
CHEMBL1871	P10275	Androgen Receptor	82.20%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.01%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.67%	91.07%
CHEMBL1902	P62942	FK506-binding protein 1A	81.60%	97.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.56%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.42%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.75%	96.61%

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.