Stachybotrichodermone A

Details

• Internal ID: d1a4ffac-fcb0-431a-a481-ab381fddd8a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (2R,4S,7R,9R,12R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-one
• SMILES (Canonical): CC1=CC2C(CC1O)(C3(C(=O)CC(C34CO4)O2)C)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@](C[C@@H]1O)(C3(C(=O)C[C@H]([C@]34CO4)O2)C)C
• InChI: InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,9,11-12,16H,5-7H2,1-3H3/t9-,11+,12+,13-,14?,15+/m0/s1
• InChI Key: ZYAWULQJNUIZDC-SYNCEXAWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 4
• 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	+	0.9897	98.97%
Caco-2	+	0.6745	67.45%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6100	61.00%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8064	80.64%
BSEP inhibitior	-	0.7440	74.40%
P-glycoprotein inhibitior	-	0.9338	93.38%
P-glycoprotein substrate	-	0.7825	78.25%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	0.6280	62.80%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.7527	75.27%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.7727	77.27%
CYP2C8 inhibition	-	0.8593	85.93%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.5765	57.65%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8532	85.32%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6709	67.09%
skin sensitisation	-	0.7644	76.44%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8993	89.93%
Acute Oral Toxicity (c)	I	0.3587	35.87%
Estrogen receptor binding	-	0.4774	47.74%
Androgen receptor binding	+	0.6230	62.30%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6654	66.54%
Aromatase binding	-	0.5795	57.95%
PPAR gamma	-	0.5376	53.76%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9441	94.41%

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	93.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.53%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.51%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.30%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.78%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584062
• LOTUS: LTS0253300
• wikiData: Q77279075