Trichodermanin D

Details

• Internal ID: 0e0e3c24-def8-4c36-8466-90c698a0417c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,4S,5R,6R,8S,10R,13R,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,6,10-triol
• InChI: InChI=1S/C20H34O3/c1-12-6-7-19(23)11-17(4)10-13(21)14-15(17)20(12,16(19,2)3)9-8-18(14,5)22/h12-15,21-23H,6-11H2,1-5H3/t12-,13-,14+,15-,17+,18+,19-,20-/m1/s1
• InChI Key: KLDIYYTTZPYRKN-YXTIEOHUSA-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: 2.90
• Atomic LogP (AlogP): 3.11
• 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	+	0.9911	99.11%
Caco-2	+	0.6231	62.31%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4795	47.95%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9362	93.62%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8398	83.98%
P-glycoprotein inhibitior	-	0.9103	91.03%
P-glycoprotein substrate	-	0.7051	70.51%
CYP3A4 substrate	+	0.5925	59.25%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7341	73.41%
CYP3A4 inhibition	-	0.9098	90.98%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.8608	86.08%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.6814	68.14%
CYP2C8 inhibition	-	0.8484	84.84%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.5904	59.04%
Skin irritation	+	0.5806	58.06%
Skin corrosion	-	0.9114	91.14%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5020	50.20%
skin sensitisation	-	0.6848	68.48%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4822	48.22%
Acute Oral Toxicity (c)	I	0.4057	40.57%
Estrogen receptor binding	+	0.7193	71.93%
Androgen receptor binding	+	0.6974	69.74%
Thyroid receptor binding	+	0.6011	60.11%
Glucocorticoid receptor binding	+	0.6042	60.42%
Aromatase binding	+	0.7346	73.46%
PPAR gamma	-	0.7137	71.37%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9513	95.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.50%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.33%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.58%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.93%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.37%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.77%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.47%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	84.39%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	84.26%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.69%	89.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.52%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.30%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590485
• LOTUS: LTS0127643
• wikiData: Q105142548