CID 163025829

Details

• Internal ID: ea426fc7-709a-4ab9-9e7f-05a8986885e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCC(C25CO5)O)CO
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]([C@@]25CO5)O)CO
• InChI: InChI=1S/C20H24O7/c1-11-6-16(23)19(9-21)14(2-3-15(22)20(19)10-26-20)18(11)7-13(27-17(18)24)12-4-5-25-8-12/h4-5,8,11,13-15,21-22H,2-3,6-7,9-10H2,1H3/t11-,13+,14-,15+,18-,19+,20+/m1/s1
• InChI Key: HFQOGLYZKIESTB-DMCAJMFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9567	95.67%
Caco-2	-	0.6454	64.54%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8044	80.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8281	82.81%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7639	76.39%
BSEP inhibitior	-	0.7480	74.80%
P-glycoprotein inhibitior	-	0.8355	83.55%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6364	63.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	+	0.5633	56.33%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.8031	80.31%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.8917	89.17%
CYP2C8 inhibition	+	0.4448	44.48%
CYP inhibitory promiscuity	-	0.9490	94.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4456	44.56%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.6706	67.06%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	+	0.5032	50.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.3703	37.03%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5667	56.67%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.3718	37.18%
Estrogen receptor binding	+	0.9333	93.33%
Androgen receptor binding	+	0.6896	68.96%
Thyroid receptor binding	+	0.5666	56.66%
Glucocorticoid receptor binding	+	0.7703	77.03%
Aromatase binding	+	0.8086	80.86%
PPAR gamma	-	0.5389	53.89%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9691	96.91%

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	93.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.73%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.46%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.06%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.93%	95.83%

Plants that contains it

• Teucrium lepicephalum

Cross-Links

• PubChem: 163025829
• LOTUS: LTS0246879
• wikiData: Q105027474