1,5-Dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione

Details

• Internal ID: 9572813e-6fd1-4354-aaa5-baf731f6281c
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 1,5-dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione
• SMILES (Canonical): CC(C)C1C2C3C4(C(C1C(=O)O2)(C5C(C4(C(=O)O3)O)O5)O)C
• SMILES (Isomeric): CC(C)C1C2C3C4(C(C1C(=O)O2)(C5C(C4(C(=O)O3)O)O5)O)C
• InChI: InChI=1S/C15H18O7/c1-4(2)5-6-11(16)20-7(5)8-13(3)14(6,18)9-10(21-9)15(13,19)12(17)22-8/h4-10,18-19H,1-3H3
• InChI Key: RVHZXKRJJQXPBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₇
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.10525291 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 7
• 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	+	0.8295	82.95%
Caco-2	-	0.7186	71.86%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6363	63.63%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8958	89.58%
P-glycoprotein inhibitior	-	0.7838	78.38%
P-glycoprotein substrate	-	0.7720	77.20%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	-	0.6170	61.70%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8161	81.61%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.8889	88.89%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9279	92.79%
CYP2C8 inhibition	-	0.9353	93.53%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4773	47.73%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8813	88.13%
Skin irritation	-	0.6781	67.81%
Skin corrosion	-	0.8828	88.28%
Ames mutagenesis	+	0.5863	58.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8315	83.15%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8104	81.04%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7054	70.54%
Nephrotoxicity	+	0.8388	83.88%
Acute Oral Toxicity (c)	III	0.4453	44.53%
Estrogen receptor binding	+	0.7930	79.30%
Androgen receptor binding	+	0.6301	63.01%
Thyroid receptor binding	+	0.6621	66.21%
Glucocorticoid receptor binding	-	0.6267	62.67%
Aromatase binding	-	0.5637	56.37%
PPAR gamma	+	0.7282	72.82%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.7769	77.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.13%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	84.87%	92.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.57%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.01%	90.08%

Plants that contains it

• Dendrobium moniliforme

Cross-Links

• PubChem: 162890834
• LOTUS: LTS0094652
• wikiData: Q105246048