Terreumol B

Details

• Internal ID: eca86448-9c95-4ecc-ad8c-70eca7896e82
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (3S,5R,7S,8R,10S)-7,13,16-trihydroxy-14-methoxy-5,10-dimethyl-4,9-dioxatetracyclo[10.4.0.03,5.08,10]hexadeca-1(12),13,15-trien-2-one
• InChI: InChI=1S/C17H20O7/c1-16-5-7-11(8(18)4-10(22-3)12(7)20)13(21)15-17(2,24-15)6-9(19)14(16)23-16/h4,9,14-15,18-20H,5-6H2,1-3H3/t9-,14+,15+,16-,17+/m0/s1
• InChI Key: CZLDISMNSGXPLI-MDBBBPFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₇
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.12090297 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.5156	51.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5890	58.90%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.8983	89.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6724	67.24%
P-glycoprotein inhibitior	-	0.8593	85.93%
P-glycoprotein substrate	-	0.7342	73.42%
CYP3A4 substrate	+	0.6501	65.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7872	78.72%
CYP3A4 inhibition	-	0.6811	68.11%
CYP2C9 inhibition	-	0.8842	88.42%
CYP2C19 inhibition	-	0.7879	78.79%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	+	0.5075	50.75%
CYP2C8 inhibition	-	0.7185	71.85%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5292	52.92%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8394	83.94%
Skin irritation	-	0.7014	70.14%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7480	74.80%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.6205	62.05%
skin sensitisation	-	0.7843	78.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6723	67.23%
Acute Oral Toxicity (c)	III	0.4469	44.69%
Estrogen receptor binding	+	0.8091	80.91%
Androgen receptor binding	+	0.6651	66.51%
Thyroid receptor binding	+	0.5579	55.79%
Glucocorticoid receptor binding	+	0.8971	89.71%
Aromatase binding	+	0.7036	70.36%
PPAR gamma	-	0.4861	48.61%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.7946	79.46%

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	99.71%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.40%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.14%	92.94%
CHEMBL2581	P07339	Cathepsin D	86.38%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.28%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71746815
• LOTUS: LTS0065132
• wikiData: Q77423311