Trichocladinol G

Details

• Internal ID: 84b61938-4d68-4c33-83bc-5ec3ec6a8f37
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,2S,5R,8S)-1-[(1S,2R)-1,2-dihydroxypropyl]-8-hydroxy-2-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
• SMILES (Canonical): CC1C=CC2C(C1(C(=O)O2)C(C(C)O)O)O
• SMILES (Isomeric): C[C@H]1C=C[C@@H]2[C@H]([C@]1(C(=O)O2)[C@@H]([C@@H](C)O)O)O
• InChI: InChI=1S/C11H16O5/c1-5-3-4-7-9(14)11(5,10(15)16-7)8(13)6(2)12/h3-9,12-14H,1-2H3/t5-,6+,7+,8+,9+,11+/m0/s1
• InChI Key: WEOBCXUZBISNCZ-YRMXFSIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.79
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL3105532

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8013	80.13%
Caco-2	-	0.6903	69.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5655	56.55%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9217	92.17%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.9171	91.71%
CYP3A4 substrate	-	0.5476	54.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.7909	79.09%
CYP2C9 inhibition	-	0.9572	95.72%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.9084	90.84%
CYP2C8 inhibition	-	0.9811	98.11%
CYP inhibitory promiscuity	-	0.9044	90.44%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5262	52.62%
Eye corrosion	-	0.9594	95.94%
Eye irritation	-	0.9729	97.29%
Skin irritation	-	0.5424	54.24%
Skin corrosion	-	0.8202	82.02%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8645	86.45%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7316	73.16%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5071	50.71%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	III	0.4877	48.77%
Estrogen receptor binding	-	0.7906	79.06%
Androgen receptor binding	-	0.7099	70.99%
Thyroid receptor binding	-	0.6372	63.72%
Glucocorticoid receptor binding	-	0.8165	81.65%
Aromatase binding	-	0.8702	87.02%
PPAR gamma	-	0.5660	56.60%
Honey bee toxicity	-	0.8780	87.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8201	82.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.00%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.67%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.04%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.29%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76332013
• LOTUS: LTS0001580
• wikiData: Q77624690