12-Hydroxyalbrassitriol

Details

• Internal ID: d1ca7b8f-4c3d-495e-a547-8f0d042ba3c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
• SMILES (Canonical): CC1(CCCC2(C1C(C=C(C2(CO)O)CO)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(CO)O)CO)O)(C)C
• InChI: InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12-,14-,15+/m0/s1
• InChI Key: HUZKUSWQRONLOJ-NZBPQXDJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• AKOS040762597
• 2193060-23-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9480	94.80%
Caco-2	+	0.7012	70.12%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6640	66.40%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.8073	80.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5925	59.25%
BSEP inhibitior	-	0.7837	78.37%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.8690	86.90%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.9001	90.01%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.8540	85.40%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.9036	90.36%
CYP2C8 inhibition	-	0.8523	85.23%
CYP inhibitory promiscuity	-	0.9433	94.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7207	72.07%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8063	80.63%
Skin irritation	-	0.6455	64.55%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6225	62.25%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5440	54.40%
skin sensitisation	-	0.8051	80.51%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6125	61.25%
Acute Oral Toxicity (c)	III	0.6975	69.75%
Estrogen receptor binding	-	0.5447	54.47%
Androgen receptor binding	+	0.5346	53.46%
Thyroid receptor binding	+	0.5279	52.79%
Glucocorticoid receptor binding	+	0.5490	54.90%
Aromatase binding	-	0.5205	52.05%
PPAR gamma	-	0.7780	77.80%
Honey bee toxicity	-	0.8879	88.79%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9537	95.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.84%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.05%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.91%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.07%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591336
• LOTUS: LTS0214448
• wikiData: Q105034149