6-Hydroxyphomodiol

Details

• Internal ID: 1e41c9b5-a65c-4150-b1c7-a9b9d976c07d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (2R)-1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxypropan-1-one
• SMILES (Canonical): CC1C=CC2CC(CCC2C1(C)C(=O)C(CO)O)(C)O
• SMILES (Isomeric): C[C@H]1C=C[C@H]2C[C@@](CC[C@@H]2[C@@]1(C)C(=O)[C@@H](CO)O)(C)O
• InChI: InChI=1S/C16H26O4/c1-10-4-5-11-8-15(2,20)7-6-12(11)16(10,3)14(19)13(18)9-17/h4-5,10-13,17-18,20H,6-9H2,1-3H3/t10-,11-,12-,13+,15-,16-/m0/s1
• InChI Key: BNMFAUWQHYXIRH-QTQYWKMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.6019	60.19%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7938	79.38%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7214	72.14%
BSEP inhibitior	-	0.8603	86.03%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.7723	77.23%
CYP3A4 substrate	+	0.6338	63.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	-	0.6178	61.78%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	-	0.8383	83.83%
CYP inhibitory promiscuity	-	0.9766	97.66%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7155	71.55%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9764	97.64%
Skin irritation	-	0.6044	60.44%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7382	73.82%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5544	55.44%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7097	70.97%
Acute Oral Toxicity (c)	III	0.6140	61.40%
Estrogen receptor binding	+	0.5265	52.65%
Androgen receptor binding	-	0.5622	56.22%
Thyroid receptor binding	+	0.5945	59.45%
Glucocorticoid receptor binding	+	0.6019	60.19%
Aromatase binding	-	0.6236	62.36%
PPAR gamma	-	0.8234	82.34%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	98.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.31%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.10%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.89%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.18%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.73%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586309
• LOTUS: LTS0263350
• wikiData: Q77503793