Sinugrandisterol D

Details

• Internal ID: e1b889d6-65fc-4ccd-9023-08eae0e2a1a6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
• IUPAC Name: (1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol
• SMILES (Canonical): CC(C)C(=C)C=CC(C)C1CCC2C1(CCC3C2C(C4C5(C3(C(CC(C5)O)O)C)O4)O)C
• SMILES (Isomeric): C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]4[C@]5([C@@]3([C@H](C[C@@H](C5)O)O)C)O4)O)C
• InChI: InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h7-8,15,17-25,29-31H,3,9-14H2,1-2,4-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1
• InChI Key: HKVZMOJMCNBQFH-OUYYDURMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₄
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.32395988 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	-	0.7004	70.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5199	51.99%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5990	59.90%
P-glycoprotein inhibitior	-	0.6388	63.88%
P-glycoprotein substrate	-	0.5879	58.79%
CYP3A4 substrate	+	0.7187	71.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7636	76.36%
CYP3A4 inhibition	-	0.7958	79.58%
CYP2C9 inhibition	-	0.7108	71.08%
CYP2C19 inhibition	-	0.7377	73.77%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.6461	64.61%
CYP2C8 inhibition	+	0.4820	48.20%
CYP inhibitory promiscuity	-	0.8290	82.90%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9672	96.72%
Skin irritation	-	0.5282	52.82%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	-	0.5027	50.27%
Human Ether-a-go-go-Related Gene inhibition	+	0.7608	76.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7571	75.71%
skin sensitisation	-	0.7303	73.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4602	46.02%
Acute Oral Toxicity (c)	I	0.4250	42.50%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.7226	72.26%
Thyroid receptor binding	+	0.6735	67.35%
Glucocorticoid receptor binding	+	0.6221	62.21%
Aromatase binding	+	0.5695	56.95%
PPAR gamma	+	0.6733	67.33%
Honey bee toxicity	-	0.5629	56.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9820	98.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.22%	95.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.28%	85.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.53%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.13%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.74%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.26%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.74%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.00%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.96%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.51%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.34%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	86.33%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.29%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	85.73%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.31%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.02%	97.31%
CHEMBL299	P17252	Protein kinase C alpha	83.71%	98.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.68%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.62%	89.05%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.52%	92.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.52%	82.69%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.70%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.12%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.10%	96.38%
CHEMBL204	P00734	Thrombin	81.94%	96.01%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.73%	96.21%
CHEMBL236	P41143	Delta opioid receptor	80.70%	99.35%

Plants that contains it

• Gynochthodes umbellata

Cross-Links

• PubChem: 16656567
• NPASS: NPC200396
• LOTUS: LTS0205527
• wikiData: Q105030002