(3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol

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	026f3d2c-c773-49ca-b02d-68058d690219
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name	(3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol
SMILES (Canonical)	CC(C)C(C)C1(CC1C(C)C2CCC3(C2(CC(C4(C3CC=C5C4(CCC(C5)O)C)O)O)C)O)C
SMILES (Isomeric)	C[C@@H]([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@]3([C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI	InChI=1S/C30H50O4/c1-17(2)19(4)26(5)15-23(26)18(3)22-11-13-29(33)24-9-8-20-14-21(31)10-12-27(20,6)30(24,34)25(32)16-28(22,29)7/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-/m0/s1
InChI Key	BQQUBWUPAMCHQW-JUSGRWLWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O₄
Molecular Weight	474.70 g/mol
Exact Mass	474.37091007 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	5.10
Atomic LogP (AlogP)	5.08
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	4

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	+	0.9834	98.34%
Caco-2	-	0.5777	57.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6213	62.13%
OATP2B1 inhibitior	-	0.7202	72.02%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9011	90.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	+	0.6107	61.07%
P-glycoprotein inhibitior	-	0.6344	63.44%
P-glycoprotein substrate	+	0.6134	61.34%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	-	0.7780	77.80%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8177	81.77%
CYP2C8 inhibition	+	0.5445	54.45%
CYP inhibitory promiscuity	-	0.8763	87.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6175	61.75%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9448	94.48%
Skin irritation	+	0.5355	53.55%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.7776	77.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.3895	38.95%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5445	54.45%
skin sensitisation	-	0.7378	73.78%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7204	72.04%
Acute Oral Toxicity (c)	I	0.5551	55.51%
Estrogen receptor binding	+	0.7642	76.42%
Androgen receptor binding	+	0.7873	78.73%
Thyroid receptor binding	+	0.5719	57.19%
Glucocorticoid receptor binding	+	0.6540	65.40%
Aromatase binding	+	0.6703	67.03%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.7281	72.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9864	98.64%

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	96.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.44%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.92%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.31%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.14%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.26%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.59%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.70%	94.75%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.13%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.71%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.62%	100.00%

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.

Ageratina sternbergiana

Astragalus sevangensis