Withametelin K

Details

• Internal ID: e2b896aa-ab60-4e09-a517-f0ffc67c69c3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1R,5R,8R)-8-[(6R,12R)-6,12-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
• InChI: InChI=1S/C28H36O6/c1-14-25(32)34-22-12-26(14,2)33-13-16(22)18-9-8-17-15-10-21(29)19-6-5-7-23(30)28(19,4)20(15)11-24(31)27(17,18)3/h5-7,15-18,20-22,24,29,31H,1,8-13H2,2-4H3/t15?,16-,17?,18?,20?,21+,22+,24+,26+,27?,28?/m0/s1
• InChI Key: TZOSGGFUWXSGEZ-KCQNXTSXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₆
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL395238

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	-	0.7047	70.47%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8370	83.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9424	94.24%
P-glycoprotein inhibitior	-	0.4829	48.29%
P-glycoprotein substrate	+	0.5228	52.28%
CYP3A4 substrate	+	0.7043	70.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.7530	75.30%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9625	96.25%
CYP2D6 inhibition	-	0.9592	95.92%
CYP1A2 inhibition	-	0.8374	83.74%
CYP2C8 inhibition	+	0.5398	53.98%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4647	46.47%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9532	95.32%
Skin irritation	+	0.6370	63.70%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6838	68.38%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5880	58.80%
Acute Oral Toxicity (c)	I	0.5921	59.21%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.6842	68.42%
Thyroid receptor binding	+	0.5724	57.24%
Glucocorticoid receptor binding	+	0.8553	85.53%
Aromatase binding	+	0.7552	75.52%
PPAR gamma	+	0.5626	56.26%
Honey bee toxicity	-	0.6612	66.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	97.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.99%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.98%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.13%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.80%	89.00%

Plants that contains it

• Datura metel

Cross-Links

• PubChem: 44425445
• LOTUS: LTS0088387
• wikiData: Q105268294