Botryorhodine F

Details

• Internal ID: 372a8322-84ef-440d-8dc5-924e76c5503f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: (1R,2S,11aR)-1,2,9-trihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
• InChI: InChI=1S/C17H18O8/c1-6-4-9(19)8(5-18)13-10(6)16(22)25-12-7(2)11(20)14(21)17(3,23)15(12)24-13/h4,14-15,18-19,21,23H,5H2,1-3H3/t14-,15+,17-/m1/s1
• InChI Key: OCUOWDNBKMJDKW-HLLBOEOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₈
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.10016753 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.08
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9388	93.88%
Caco-2	-	0.5724	57.24%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6137	61.37%
OATP2B1 inhibitior	-	0.5742	57.42%
OATP1B1 inhibitior	+	0.7438	74.38%
OATP1B3 inhibitior	+	0.8970	89.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8129	81.29%
P-glycoprotein inhibitior	-	0.8306	83.06%
P-glycoprotein substrate	-	0.7738	77.38%
CYP3A4 substrate	+	0.5959	59.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.8859	88.59%
CYP2C9 inhibition	-	0.6404	64.04%
CYP2C19 inhibition	-	0.7354	73.54%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7061	70.61%
CYP2C8 inhibition	-	0.7237	72.37%
CYP inhibitory promiscuity	-	0.7878	78.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.6615	66.15%
Skin irritation	-	0.6963	69.63%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4040	40.40%
Micronuclear	+	0.5574	55.74%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7407	74.07%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7683	76.83%
Acute Oral Toxicity (c)	III	0.4827	48.27%
Estrogen receptor binding	+	0.8326	83.26%
Androgen receptor binding	+	0.6186	61.86%
Thyroid receptor binding	+	0.5636	56.36%
Glucocorticoid receptor binding	+	0.7564	75.64%
Aromatase binding	-	0.5654	56.54%
PPAR gamma	+	0.6677	66.77%
Honey bee toxicity	-	0.8960	89.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9793	97.93%

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	98.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.23%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.47%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.89%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.08%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584782
• LOTUS: LTS0058275
• wikiData: Q77375727