11-Hydroxydehydrobotrydienol

Details

• Internal ID: f3a370ce-c2da-4226-862e-2b14c886ad4d
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [(3S)-3,4-bis(hydroxymethyl)-1,1,3-trimethyl-2H-inden-5-yl]methanol
• InChI: InChI=1S/C15H22O3/c1-14(2)8-15(3,9-18)13-11(7-17)10(6-16)4-5-12(13)14/h4-5,16-18H,6-9H2,1-3H3/t15-/m1/s1
• InChI Key: JUCMRFKOKIZVPS-OAHLLOKOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• [(3S)-3,4-bis(hydroxymethyl)-1,1,3-trimethyl-2H-inden-5-yl]methanol
• ((3S)-3,4-bis(hydroxymethyl)-1,1,3-trimethyl-2H-inden-5-yl)methanol
• RefChem:77902
• 258531-84-9
• CHEMBL445801
• CHEBI:202161

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.8654	86.54%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5561	55.61%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9015	90.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7999	79.99%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.7895	78.95%
CYP3A4 substrate	-	0.5255	52.55%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	+	0.3781	37.81%
CYP3A4 inhibition	-	0.6818	68.18%
CYP2C9 inhibition	-	0.7611	76.11%
CYP2C19 inhibition	-	0.6287	62.87%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.6393	63.93%
CYP2C8 inhibition	-	0.8782	87.82%
CYP inhibitory promiscuity	-	0.6463	64.63%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7013	70.13%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9637	96.37%
Eye irritation	-	0.5349	53.49%
Skin irritation	-	0.8620	86.20%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5266	52.66%
skin sensitisation	-	0.6710	67.10%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7690	76.90%
Acute Oral Toxicity (c)	III	0.6324	63.24%
Estrogen receptor binding	-	0.7392	73.92%
Androgen receptor binding	+	0.5450	54.50%
Thyroid receptor binding	-	0.5197	51.97%
Glucocorticoid receptor binding	-	0.6799	67.99%
Aromatase binding	-	0.7679	76.79%
PPAR gamma	-	0.5983	59.83%
Honey bee toxicity	-	0.9476	94.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	95.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.82%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.86%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	80.94%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.32%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10658336
• LOTUS: LTS0017792
• wikiData: Q77369555