(6S,7R,9aS)-1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol

Details

• Internal ID: 6657c9d7-665f-4eed-83bd-cc904e26e5d4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (6S,7R,9aS)-1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
• InChI: InChI=1S/C15H26O2/c1-13(2)7-5-6-11-10-12(16)15(4,17)9-8-14(11,13)3/h10,12,16-17H,5-9H2,1-4H3/t12-,14+,15+/m0/s1
• InChI Key: NWAVEWPQEPBQBN-NWANDNLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 2
• 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	+	0.9938	99.38%
Caco-2	+	0.9013	90.13%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6248	62.48%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9789	97.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7802	78.02%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.8885	88.85%
CYP3A4 substrate	-	0.5126	51.26%
CYP2C9 substrate	-	0.5856	58.56%
CYP2D6 substrate	-	0.7593	75.93%
CYP3A4 inhibition	-	0.8429	84.29%
CYP2C9 inhibition	-	0.7658	76.58%
CYP2C19 inhibition	-	0.6322	63.22%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.7239	72.39%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.8922	89.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.5340	53.40%
Skin irritation	+	0.5557	55.57%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.8378	83.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6024	60.24%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5358	53.58%
skin sensitisation	+	0.5094	50.94%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8815	88.15%
Acute Oral Toxicity (c)	III	0.7224	72.24%
Estrogen receptor binding	-	0.8042	80.42%
Androgen receptor binding	-	0.5875	58.75%
Thyroid receptor binding	-	0.5514	55.14%
Glucocorticoid receptor binding	-	0.5491	54.91%
Aromatase binding	-	0.5885	58.85%
PPAR gamma	-	0.8714	87.14%
Honey bee toxicity	-	0.9424	94.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9684	96.84%

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	93.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.72%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	81.34%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Thujopsis dolabrata

Cross-Links

• PubChem: 162943590
• LOTUS: LTS0069053
• wikiData: Q105146864