8-(Hydroxymethyl)-3,3,8,11a-tetramethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol

Details

• Internal ID: e7751f78-4b23-4ef2-9587-e483d397b699
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: 8-(hydroxymethyl)-3,3,8,11a-tetramethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepin-9-ol
• SMILES (Canonical): CC1(OCC2C(=CCC3C2(CCC(C3(C)CO)O)C)CO1)C
• SMILES (Isomeric): CC1(OCC2C(=CCC3C2(CCC(C3(C)CO)O)C)CO1)C
• InChI: InChI=1S/C18H30O4/c1-16(2)21-9-12-5-6-14-17(3,13(12)10-22-16)8-7-15(20)18(14,4)11-19/h5,13-15,19-20H,6-11H2,1-4H3
• InChI Key: RRYVAIMRWICAQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.21440943 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 4
• 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	+	0.9270	92.70%
Caco-2	+	0.7165	71.65%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6483	64.83%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	-	0.2131	21.31%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6124	61.24%
P-glycoprotein inhibitior	-	0.8777	87.77%
P-glycoprotein substrate	-	0.6370	63.70%
CYP3A4 substrate	+	0.6305	63.05%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7688	76.88%
CYP3A4 inhibition	-	0.8893	88.93%
CYP2C9 inhibition	-	0.8492	84.92%
CYP2C19 inhibition	-	0.8748	87.48%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	-	0.8750	87.50%
CYP2C8 inhibition	-	0.8147	81.47%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5506	55.06%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8921	89.21%
Skin irritation	-	0.6468	64.68%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.6940	69.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5776	57.76%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.6863	68.63%
Estrogen receptor binding	+	0.5708	57.08%
Androgen receptor binding	+	0.6548	65.48%
Thyroid receptor binding	+	0.6584	65.84%
Glucocorticoid receptor binding	+	0.7857	78.57%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5103	51.03%
Honey bee toxicity	-	0.8614	86.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9596	95.96%

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	97.34%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.86%	90.17%

Plants that contains it

• Iresine diffusa

Cross-Links

• PubChem: 162854038
• LOTUS: LTS0017022
• wikiData: Q105244460