19-Deacetylteuscorodol

Details

• Internal ID: 4ab6743c-7a5d-4d99-b2c2-0075b0745363
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,3R,4R,4aS,5'S,6S,8aR)-5'-(furan-3-yl)-1,6-dihydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CC(C=C2CO)O)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)C[C@@H](C=C2CO)O)CO)O
• InChI: InChI=1S/C20H26O7/c1-11-4-17(24)20(10-22)13(8-21)5-14(23)6-16(20)19(11)7-15(27-18(19)25)12-2-3-26-9-12/h2-3,5,9,11,14-17,21-24H,4,6-8,10H2,1H3/t11-,14-,15+,16-,17-,19-,20+/m1/s1
• InChI Key: GPCCAACYXZNGCX-QPMVFHCKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• CHEMBL2269676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.7141	71.41%
Blood Brain Barrier	+	0.6277	62.77%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8203	82.03%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8563	85.63%
P-glycoprotein inhibitior	-	0.8491	84.91%
P-glycoprotein substrate	-	0.6096	60.96%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7754	77.54%
CYP3A4 inhibition	-	0.8790	87.90%
CYP2C9 inhibition	-	0.8638	86.38%
CYP2C19 inhibition	-	0.8249	82.49%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8774	87.74%
CYP2C8 inhibition	-	0.5927	59.27%
CYP inhibitory promiscuity	-	0.7566	75.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4808	48.08%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9733	97.33%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6784	67.84%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6596	65.96%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5577	55.77%
Acute Oral Toxicity (c)	I	0.4427	44.27%
Estrogen receptor binding	+	0.8584	85.84%
Androgen receptor binding	+	0.6066	60.66%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7509	75.09%
Aromatase binding	+	0.7330	73.30%
PPAR gamma	-	0.6092	60.92%
Honey bee toxicity	-	0.8234	82.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.54%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.38%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.34%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.67%	86.92%

Plants that contains it

• Teucrium botrys
• Teucrium maghrebinum
• Teucrium oxylepis
• Teucrium polium
• Teucrium salviastrum

Cross-Links

• PubChem: 76330484
• LOTUS: LTS0025557
• wikiData: Q104398795