Octandrenolone

Details

• Internal ID: 6a551b6d-f715-4f9b-baa8-f51b279bf427
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)ethanone
• SMILES (Canonical): CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C=CC(O2)(C)C
• SMILES (Isomeric): CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C=CC(O2)(C)C
• InChI: InChI=1S/C18H20O4/c1-10(19)13-14(20)11-6-8-17(2,3)21-15(11)12-7-9-18(4,5)22-16(12)13/h6-9,20H,1-5H3
• InChI Key: XRHPXNGPQXCQNJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 31380-12-8
• 1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)ethanone
• 1-(5-Hydroxy-2,2,8,8-tetramethyl-2H,8H-pyrano[2,3-f] chromen-6-yl)ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5585	55.85%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7672	76.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.9881	98.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5634	56.34%
P-glycoprotein inhibitior	-	0.7081	70.81%
P-glycoprotein substrate	-	0.9059	90.59%
CYP3A4 substrate	-	0.5217	52.17%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	+	0.5189	51.89%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	+	0.7553	75.53%
CYP2C8 inhibition	-	0.8805	88.05%
CYP inhibitory promiscuity	-	0.5343	53.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.4896	48.96%
Eye corrosion	-	0.9765	97.65%
Eye irritation	+	0.9395	93.95%
Skin irritation	-	0.5891	58.91%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5105	51.05%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5116	51.16%
skin sensitisation	-	0.6829	68.29%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5707	57.07%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.9517	95.17%
Androgen receptor binding	-	0.6092	60.92%
Thyroid receptor binding	+	0.7588	75.88%
Glucocorticoid receptor binding	+	0.8314	83.14%
Aromatase binding	+	0.7415	74.15%
PPAR gamma	+	0.8829	88.29%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	98.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.10%	85.30%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.71%	85.14%

Plants that contains it

• Acradenia euodiiformis
• Acronychia octandra
• Melicope erromangensis

Cross-Links

• PubChem: 11044785
• LOTUS: LTS0117336
• wikiData: Q105340480