10,13-Dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione

Details

• Internal ID: fcc33081-7174-4ce3-af7b-f0709444fa54
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
• SMILES (Canonical): CC1C2C(C3C(C1C(=O)O2)(C(=O)C=C4C3(C(C(=O)C5C4(O5)C)O)C)C)O
• SMILES (Isomeric): CC1C2C(C3C(C1C(=O)O2)(C(=O)C=C4C3(C(C(=O)C5C4(O5)C)O)C)C)O
• InChI: InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3
• InChI Key: KKGVDBBMEXXFGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.7546	75.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7146	71.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8203	82.03%
P-glycoprotein inhibitior	-	0.6725	67.25%
P-glycoprotein substrate	-	0.6837	68.37%
CYP3A4 substrate	+	0.6149	61.49%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8624	86.24%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.9080	90.80%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.8647	86.47%
CYP2C8 inhibition	-	0.7557	75.57%
CYP inhibitory promiscuity	-	0.7553	75.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.6179	61.79%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.5521	55.21%
Skin corrosion	-	0.9045	90.45%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5502	55.02%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.7251	72.51%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6356	63.56%
Acute Oral Toxicity (c)	III	0.3322	33.22%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.6734	67.34%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.5622	56.22%
Aromatase binding	-	0.5756	57.56%
PPAR gamma	+	0.5230	52.30%
Honey bee toxicity	-	0.7661	76.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9624	96.24%

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	97.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.02%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.48%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.13%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.63%	86.33%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 75082936
• LOTUS: LTS0225517
• wikiData: Q105142196