Stagonolide D

Details

• Internal ID: fbf04792-9cd9-4515-8b5c-7355d3f8b448
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
• SMILES (Canonical): CC1C2C(O2)C=CC(CCC(=O)O1)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H](O2)/C=C/[C@H](CCC(=O)O1)O
• InChI: InChI=1S/C10H14O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2,4,6-8,10-11H,3,5H2,1H3/b4-2+/t6-,7+,8-,10+/m0/s1
• InChI Key: HKOAILQLQLJCFO-SUZODHPKSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL404664
• (1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	+	0.5313	53.13%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6032	60.32%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9629	96.29%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.9525	95.25%
CYP3A4 substrate	-	0.5456	54.56%
CYP2C9 substrate	-	0.8336	83.36%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.8972	89.72%
CYP2C9 inhibition	-	0.9549	95.49%
CYP2C19 inhibition	-	0.9202	92.02%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.7944	79.44%
CYP2C8 inhibition	-	0.9794	97.94%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4498	44.98%
Eye corrosion	-	0.8861	88.61%
Eye irritation	-	0.9617	96.17%
Skin irritation	-	0.5376	53.76%
Skin corrosion	-	0.8008	80.08%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6564	65.64%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6700	67.00%
skin sensitisation	-	0.7439	74.39%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6819	68.19%
Acute Oral Toxicity (c)	III	0.5216	52.16%
Estrogen receptor binding	-	0.6685	66.85%
Androgen receptor binding	-	0.9043	90.43%
Thyroid receptor binding	-	0.7934	79.34%
Glucocorticoid receptor binding	+	0.5847	58.47%
Aromatase binding	-	0.8869	88.69%
PPAR gamma	-	0.7508	75.08%
Honey bee toxicity	-	0.9369	93.69%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.8553	85.53%

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	91.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.86%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.40%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.05%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24770097
• LOTUS: LTS0150733
• wikiData: Q105029795