Terretonin D

Details

• Internal ID: 4656d866-3890-4279-b275-ddcc681f1658
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: methyl (2R,4aS,4bR,5R,10aR,10bR)-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
• InChI: InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16?,17-,18+,23-,24?,25-,26-/m1/s1
• InChI Key: VOCWMGRIYMFSCC-KWSCDPDOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₈
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.22536804 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9442	94.42%
Caco-2	-	0.6992	69.92%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7491	74.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.8445	84.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6392	63.92%
P-glycoprotein substrate	-	0.5898	58.98%
CYP3A4 substrate	+	0.6605	66.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.5751	57.51%
CYP2C9 inhibition	-	0.8827	88.27%
CYP2C19 inhibition	-	0.7939	79.39%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.5598	55.98%
CYP2C8 inhibition	-	0.6222	62.22%
CYP inhibitory promiscuity	-	0.9532	95.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6941	69.41%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8616	86.16%
Skin irritation	-	0.5270	52.70%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4555	45.55%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5106	51.06%
skin sensitisation	-	0.7636	76.36%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6035	60.35%
Acute Oral Toxicity (c)	III	0.5926	59.26%
Estrogen receptor binding	+	0.7178	71.78%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	+	0.6084	60.84%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	+	0.7001	70.01%
PPAR gamma	+	0.6004	60.04%
Honey bee toxicity	-	0.7244	72.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9885	98.85%

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	96.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.40%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.46%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.74%	99.23%
CHEMBL5028	O14672	ADAM10	83.58%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.21%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.93%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.23%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583334
• LOTUS: LTS0090456
• wikiData: Q75059173