Trichodermanin G

Details

• Internal ID: db80248a-5a60-46ba-bdb9-3ec22c107b54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,4S,5R,6R,8R,10R,11S,13R,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,6,11-triol
• InChI: InChI=1S/C20H34O3/c1-11-8-13(21)12-9-18(4)10-14(22)15-16(18)20(11,17(12,2)3)7-6-19(15,5)23/h11-16,21-23H,6-10H2,1-5H3/t11-,12+,13+,14-,15+,16-,18-,19+,20-/m1/s1
• InChI Key: DQUHOWYQPVWYCE-WUAWDWPNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.5583	55.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5138	51.38%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8178	81.78%
P-glycoprotein inhibitior	-	0.8703	87.03%
P-glycoprotein substrate	-	0.6360	63.60%
CYP3A4 substrate	+	0.6018	60.18%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7341	73.41%
CYP3A4 inhibition	-	0.9291	92.91%
CYP2C9 inhibition	-	0.6653	66.53%
CYP2C19 inhibition	-	0.8295	82.95%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.6884	68.84%
CYP2C8 inhibition	-	0.8529	85.29%
CYP inhibitory promiscuity	-	0.9105	91.05%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6235	62.35%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.5933	59.33%
Skin irritation	+	0.4923	49.23%
Skin corrosion	-	0.9194	91.94%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5695	56.95%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6020	60.20%
skin sensitisation	-	0.6703	67.03%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4520	45.20%
Acute Oral Toxicity (c)	III	0.4791	47.91%
Estrogen receptor binding	+	0.7538	75.38%
Androgen receptor binding	+	0.6409	64.09%
Thyroid receptor binding	+	0.6103	61.03%
Glucocorticoid receptor binding	+	0.5861	58.61%
Aromatase binding	+	0.6357	63.57%
PPAR gamma	-	0.7454	74.54%
Honey bee toxicity	-	0.7244	72.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9141	91.41%

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	96.56%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.57%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	92.01%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.33%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.39%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.37%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.16%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.07%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.55%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	83.48%	98.03%
CHEMBL259	P32245	Melanocortin receptor 4	82.95%	95.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.76%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683030
• LOTUS: LTS0266168
• wikiData: Q104987156