Withametelin M

Details

• Internal ID: 174f55b1-0a8f-45ae-9cfe-9102353b268a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1R,5R,8R)-8-[(12R)-12-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): CC12CC(C(CO1)C3CCC4C3(C(CC5C4CC=C6C5(C(=O)CC=C6)C)O)C)OC(=O)C2=C
• SMILES (Isomeric): C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4CC=C6C5(C(=O)CC=C6)C)O)C)OC(=O)C2=C
• InChI: InChI=1S/C28H36O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5-6,8,17-22,24,30H,1,7,9-14H2,2-4H3/t17?,18-,19?,20?,21?,22+,24+,26+,27?,28?/m0/s1
• InChI Key: BJCBNXAAGNGSEA-XAULCTCJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL231017

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	-	0.6418	64.18%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9428	94.28%
P-glycoprotein inhibitior	+	0.6468	64.68%
P-glycoprotein substrate	+	0.5116	51.16%
CYP3A4 substrate	+	0.7035	70.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.7457	74.57%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.9497	94.97%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.8183	81.83%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9655	96.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5299	52.99%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9620	96.20%
Skin irritation	+	0.6235	62.35%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6667	66.67%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8713	87.13%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7656	76.56%
Acute Oral Toxicity (c)	I	0.4728	47.28%
Estrogen receptor binding	+	0.8398	83.98%
Androgen receptor binding	+	0.7139	71.39%
Thyroid receptor binding	+	0.5819	58.19%
Glucocorticoid receptor binding	+	0.9026	90.26%
Aromatase binding	+	0.7483	74.83%
PPAR gamma	+	0.5626	56.26%
Honey bee toxicity	-	0.7321	73.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.55%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.59%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.26%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.11%	97.25%

Plants that contains it

• Datura metel

Cross-Links

• PubChem: 44425447
• LOTUS: LTS0210659
• wikiData: Q104936980