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

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	4600cac2-0fdc-4a59-a3de-b5fd29403ff9
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name	[5,6-dihydroxy-2-methyl-6-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-yl] acetate
SMILES (Canonical)	CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric)	CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
InChI	InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3
InChI Key	DWHBRFSKXQCVDN-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₄₆O₈
Molecular Weight	522.70 g/mol
Exact Mass	522.31926842 g/mol
Topological Polar Surface Area (TPSA)	145.00 Å²
XlogP	1.00
Atomic LogP (AlogP)	2.42
H-Bond Acceptor	8
H-Bond Donor	5
Rotatable Bonds	6

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	+	0.9864	98.64%
Caco-2	-	0.6550	65.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8869	88.69%
OATP2B1 inhibitior	-	0.5682	56.82%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	-	0.3276	32.76%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7532	75.32%
BSEP inhibitior	+	0.9099	90.99%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.6050	60.50%
CYP3A4 substrate	+	0.7156	71.56%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.9063	90.63%
CYP3A4 inhibition	-	0.7658	76.58%
CYP2C9 inhibition	-	0.8151	81.51%
CYP2C19 inhibition	-	0.8483	84.83%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.8927	89.27%
CYP2C8 inhibition	+	0.4483	44.83%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7145	71.45%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9320	93.20%
Skin irritation	+	0.6610	66.10%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6594	65.94%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6443	64.43%
skin sensitisation	-	0.7838	78.38%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8271	82.71%
Acute Oral Toxicity (c)	IV	0.4457	44.57%
Estrogen receptor binding	+	0.7060	70.60%
Androgen receptor binding	+	0.7337	73.37%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7577	75.77%
Aromatase binding	+	0.7529	75.29%
PPAR gamma	-	0.5227	52.27%
Honey bee toxicity	-	0.7778	77.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.49%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.22%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.73%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.88%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.16%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.86%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.49%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	85.33%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.14%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.44%	89.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.19%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.07%	95.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.86%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.49%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.18%	97.28%

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.