17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,11,14-tetrahydroxy-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

Top

Internal ID	efb82737-869a-4a5a-96a1-5d72369d1270
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name	17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)	CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
SMILES (Isomeric)	CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
InChI	InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3
InChI Key	LQGNCUXDDPRDJH-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₇H₄₄O₇
Molecular Weight	480.60 g/mol
Exact Mass	480.30870374 g/mol
Topological Polar Surface Area (TPSA)	138.00 Å²
XlogP	0.70
Atomic LogP (AlogP)	1.71
H-Bond Acceptor	7
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

Top

23044-80-6

FT-0775553

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5232	52.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8310	83.10%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5551	55.51%
P-glycoprotein inhibitior	-	0.6685	66.85%
P-glycoprotein substrate	+	0.5941	59.41%
CYP3A4 substrate	+	0.7074	70.74%
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	-	0.6902	69.02%
CYP inhibitory promiscuity	-	0.8761	87.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6900	69.00%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.9420	94.20%
Skin irritation	+	0.6543	65.43%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3941	39.41%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5143	51.43%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9050	90.50%
Acute Oral Toxicity (c)	III	0.5365	53.65%
Estrogen receptor binding	+	0.7560	75.60%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.6186	61.86%
PPAR gamma	-	0.5452	54.52%
Honey bee toxicity	-	0.8318	83.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9934	99.34%

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.54%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.37%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.57%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	92.49%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.85%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.51%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.10%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.87%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.82%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.24%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.04%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.54%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.32%	96.90%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.91%	90.24%

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.

Klasea centauroides subsp. strangulata

Rhaponticum carthamoides subsp. carthamoides

Vitex madiensis

Vitex strickeri