Oxytropiol H

Details

• Internal ID: 6adb6bbf-72dd-406d-a6ba-05def43800ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3R,3aS,6R,8S,8aS)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-2,3,3a,6,7,8a-hexahydro-1H-azulene-1,6,8-triol
• SMILES (Canonical): CC1CC(C2C1C=C(C(CC2(CO)O)O)C(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@@H]1C=C([C@@H](C[C@]2(CO)O)O)C(C)C)O
• InChI: InChI=1S/C15H26O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-14,16-19H,4,6-7H2,1-3H3/t9-,11-,12+,13-,14+,15-/m1/s1
• InChI Key: AXHRWXQRFXBANS-XGNAHEHESA-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: 0.20
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9396	93.96%
Caco-2	-	0.6709	67.09%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4586	45.86%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9165	91.65%
P-glycoprotein inhibitior	-	0.9057	90.57%
P-glycoprotein substrate	-	0.5275	52.75%
CYP3A4 substrate	+	0.5554	55.54%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.8730	87.30%
CYP2C9 inhibition	-	0.7676	76.76%
CYP2C19 inhibition	-	0.8192	81.92%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.9117	91.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9488	94.88%
Skin irritation	-	0.7025	70.25%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6893	68.93%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5210	52.10%
skin sensitisation	-	0.7774	77.74%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7807	78.07%
Acute Oral Toxicity (c)	III	0.5416	54.16%
Estrogen receptor binding	+	0.5957	59.57%
Androgen receptor binding	-	0.6169	61.69%
Thyroid receptor binding	+	0.6782	67.82%
Glucocorticoid receptor binding	-	0.5433	54.33%
Aromatase binding	-	0.6371	63.71%
PPAR gamma	-	0.8314	83.14%
Honey bee toxicity	-	0.8068	80.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7692	76.92%

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	96.41%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.24%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.03%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.56%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	80.67%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682414
• LOTUS: LTS0029817
• wikiData: Q104920553