(3S,4S,4aR,7aS,7bR)-6,6,7b-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,4-diol

Details

• Internal ID: 06f9cbb4-8ac3-4379-bafb-04133307303f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (3S,4S,4aR,7aS,7bR)-6,6,7b-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,4-diol
• InChI: InChI=1S/C14H22O2/c1-13(2)6-8-10(7-13)14(3)5-4-9(14)12(16)11(8)15/h4,8,10-12,15-16H,5-7H2,1-3H3/t8-,10+,11+,12+,14+/m1/s1
• InChI Key: TUPBJUPCUBTDSL-FOESWLAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.11
• 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	+	0.9947	99.47%
Caco-2	-	0.5679	56.79%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5914	59.14%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8666	86.66%
P-glycoprotein inhibitior	-	0.9464	94.64%
P-glycoprotein substrate	-	0.8626	86.26%
CYP3A4 substrate	-	0.5572	55.72%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.6582	65.82%
CYP2C9 inhibition	-	0.7279	72.79%
CYP2C19 inhibition	-	0.6563	65.63%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.7275	72.75%
CYP2C8 inhibition	-	0.8078	80.78%
CYP inhibitory promiscuity	-	0.6554	65.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5208	52.08%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.8721	87.21%
Skin irritation	+	0.4901	49.01%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4872	48.72%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.4838	48.38%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.6233	62.33%
Estrogen receptor binding	-	0.7130	71.30%
Androgen receptor binding	-	0.6237	62.37%
Thyroid receptor binding	-	0.6454	64.54%
Glucocorticoid receptor binding	-	0.7205	72.05%
Aromatase binding	-	0.6233	62.33%
PPAR gamma	-	0.8590	85.90%
Honey bee toxicity	-	0.9074	90.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	97.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.61%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.53%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.55%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078336
• LOTUS: LTS0054953
• wikiData: Q105264926