Terreustoxin H

Details

• Internal ID: ee5fb7b6-aac4-4455-b332-9c320995fa10
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (2S,4aR,4bS,6R,6aS,10aS,10bS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-6,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-1,4,5,8-tetrone
• InChI: InChI=1S/C24H32O6/c1-11-10-13-22(5)9-8-14(25)21(3,4)16(22)15(26)19(28)24(13,7)17-20(29)30-12(2)18(27)23(11,17)6/h12-13,15-17,26H,1,8-10H2,2-7H3/t12-,13-,15+,16+,17-,22-,23+,24-/m0/s1
• InChI Key: BRAVONLOWRWBLZ-MOQICLLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9527	95.27%
Caco-2	-	0.6509	65.09%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7789	77.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.8573	85.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8898	88.98%
P-glycoprotein inhibitior	-	0.4700	47.00%
P-glycoprotein substrate	-	0.6472	64.72%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.6383	63.83%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.6704	67.04%
CYP2C8 inhibition	-	0.7811	78.11%
CYP inhibitory promiscuity	-	0.9637	96.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7109	71.09%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9040	90.40%
Skin irritation	+	0.5767	57.67%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6159	61.59%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6308	63.08%
skin sensitisation	-	0.6378	63.78%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4535	45.35%
Acute Oral Toxicity (c)	III	0.7445	74.45%
Estrogen receptor binding	+	0.6855	68.55%
Androgen receptor binding	+	0.6971	69.71%
Thyroid receptor binding	+	0.6267	62.67%
Glucocorticoid receptor binding	+	0.8048	80.48%
Aromatase binding	+	0.6371	63.71%
PPAR gamma	-	0.4910	49.10%
Honey bee toxicity	-	0.7833	78.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	91.50%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.88%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.25%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682420
• LOTUS: LTS0049013
• wikiData: Q104944682