(5S)-2,2,6-Trimethyl-10-isopropyl-2,3,4,5-tetrahydronaphtho[1,8-bc]oxocin-5alpha,11-diol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	d30a7205-bf27-4780-8463-bf5a49e81761
Taxonomy	Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name	(14S)-2,11,11-trimethyl-7-propan-2-yl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-8,14-diol
SMILES (Canonical)	CC1=C2C(CCC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)(C)C)O
SMILES (Isomeric)	CC1=C2[C@H](CCC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)(C)C)O
InChI	InChI=1S/C20H26O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-20(4,5)23-19(17(13)16)18(14)22/h6-7,10-11,15,21-22H,8-9H2,1-5H3/t15-/m0/s1
InChI Key	DYYRDAOHGZJZRW-HNNXBMFYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₃
Molecular Weight	314.40 g/mol
Exact Mass	314.18819469 g/mol
Topological Polar Surface Area (TPSA)	49.70 Å²
XlogP	4.50
Atomic LogP (AlogP)	4.96
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.7211	72.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7390	73.90%
P-glycoprotein inhibitior	-	0.8680	86.80%
P-glycoprotein substrate	-	0.7282	72.82%
CYP3A4 substrate	+	0.5919	59.19%
CYP2C9 substrate	+	0.6172	61.72%
CYP2D6 substrate	+	0.5475	54.75%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	+	0.6646	66.46%
CYP2C8 inhibition	+	0.4645	46.45%
CYP inhibitory promiscuity	-	0.8322	83.22%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.5701	57.01%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4535	45.35%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5084	50.84%
skin sensitisation	-	0.7019	70.19%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8683	86.83%
Acute Oral Toxicity (c)	III	0.7201	72.01%
Estrogen receptor binding	+	0.7571	75.71%
Androgen receptor binding	+	0.5635	56.35%
Thyroid receptor binding	+	0.8174	81.74%
Glucocorticoid receptor binding	+	0.6864	68.64%
Aromatase binding	+	0.6197	61.97%
PPAR gamma	+	0.7890	78.90%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.86%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.93%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.90%	95.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.97%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.52%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	87.44%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.16%	93.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.80%	96.38%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.20%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.61%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.47%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.05%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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