Dihydrobotrydialone

Details

• Internal ID: 57d48c5d-bd83-435e-8817-d2b54cf80dba
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [(1R,4S,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
• SMILES (Canonical): CC1CC(C2C(CC3(C2(C1C(OC3=O)O)O)C)(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC(=O)[C@]3(CC2(C)C)C)O)O)OC(=O)C
• InChI: InChI=1S/C17H26O6/c1-8-6-10(22-9(2)18)12-15(3,4)7-16(5)14(20)23-13(19)11(8)17(12,16)21/h8,10-13,19,21H,6-7H2,1-5H3/t8-,10+,11-,12+,13+,16-,17-/m1/s1
• InChI Key: JKAYIDYCQPINOJ-DQVRROIYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₆
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8324	83.24%
Caco-2	-	0.5205	52.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6966	69.66%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9026	90.26%
P-glycoprotein inhibitior	-	0.8223	82.23%
P-glycoprotein substrate	-	0.7619	76.19%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.8188	81.88%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.8473	84.73%
CYP2C8 inhibition	-	0.8451	84.51%
CYP inhibitory promiscuity	-	0.9276	92.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9128	91.28%
Skin irritation	-	0.6948	69.48%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6647	66.47%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8637	86.37%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7172	71.72%
Acute Oral Toxicity (c)	I	0.3772	37.72%
Estrogen receptor binding	+	0.7778	77.78%
Androgen receptor binding	+	0.6533	65.33%
Thyroid receptor binding	+	0.5934	59.34%
Glucocorticoid receptor binding	-	0.6202	62.02%
Aromatase binding	-	0.6165	61.65%
PPAR gamma	+	0.5545	55.45%
Honey bee toxicity	-	0.8084	80.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.05%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.68%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10758498
• LOTUS: LTS0266196
• wikiData: Q77559212