[15-Hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate

Details

• Internal ID: fd9576f4-df1a-4d29-82bc-da81a341d25d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: [15-hydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-10-yl] acetate
• SMILES (Canonical): CC(=O)OC1C2C3CCC(C3(CCC2C4(C(=O)C=CCC45C1O5)C)C)(C6CC7(CC6OC(=O)C7(C)O)C)O
• SMILES (Isomeric): CC(=O)OC1C2C3CCC(C3(CCC2C4(C(=O)C=CCC45C1O5)C)C)(C6CC7(CC6OC(=O)C7(C)O)C)O
• InChI: InChI=1S/C30H40O8/c1-15(31)36-22-21-16-9-12-29(35,18-13-25(2)14-19(18)37-24(33)28(25,5)34)26(16,3)11-8-17(21)27(4)20(32)7-6-10-30(27)23(22)38-30/h6-7,16-19,21-23,34-35H,8-14H2,1-5H3
• InChI Key: MBHGSJBBPNCKQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₈
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27231823 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	-	0.7623	76.23%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7320	73.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	-	0.2400	24.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8108	81.08%
BSEP inhibitior	+	0.9091	90.91%
P-glycoprotein inhibitior	+	0.6717	67.17%
P-glycoprotein substrate	-	0.5845	58.45%
CYP3A4 substrate	+	0.7308	73.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9008	90.08%
CYP3A4 inhibition	-	0.6812	68.12%
CYP2C9 inhibition	-	0.8601	86.01%
CYP2C19 inhibition	-	0.8655	86.55%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.7950	79.50%
CYP2C8 inhibition	+	0.5386	53.86%
CYP inhibitory promiscuity	-	0.9678	96.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5966	59.66%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9343	93.43%
Skin irritation	-	0.5586	55.86%
Skin corrosion	-	0.9078	90.78%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8806	88.06%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.7651	76.51%
Acute Oral Toxicity (c)	I	0.5789	57.89%
Estrogen receptor binding	+	0.8401	84.01%
Androgen receptor binding	+	0.7697	76.97%
Thyroid receptor binding	+	0.5660	56.60%
Glucocorticoid receptor binding	+	0.7897	78.97%
Aromatase binding	+	0.7736	77.36%
PPAR gamma	+	0.6497	64.97%
Honey bee toxicity	-	0.6676	66.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	+	0.9788	97.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.13%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.62%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.37%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.02%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.95%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.71%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.53%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	83.52%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.00%	90.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.97%	95.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.05%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.99%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.65%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.40%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.55%	95.71%

Plants that contains it

• Saracha nigribaccata

Cross-Links

• PubChem: 73174457
• LOTUS: LTS0240521
• wikiData: Q105160763