CID 75579717

Details

• Internal ID: 24332203-4e8c-4d1b-9b89-518c7e1c7d27
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4,8-dihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
• InChI: InChI=1S/C15H18O5/c1-5-4-8(16)10-7(3)15(19)20-14(10)11-6(2)12(17)13(18)9(5)11/h7-8,10-11,14,16-17H,4H2,1-3H3
• InChI Key: WAYMPCOVWDCPAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5453	54.53%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8741	87.41%
P-glycoprotein inhibitior	-	0.8943	89.43%
P-glycoprotein substrate	-	0.7861	78.61%
CYP3A4 substrate	+	0.5330	53.30%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8872	88.72%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.8843	88.43%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.7184	71.84%
CYP2C8 inhibition	-	0.9094	90.94%
CYP inhibitory promiscuity	-	0.9532	95.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4663	46.63%
Eye corrosion	-	0.9628	96.28%
Eye irritation	-	0.6172	61.72%
Skin irritation	-	0.5612	56.12%
Skin corrosion	-	0.9021	90.21%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7554	75.54%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7087	70.87%
skin sensitisation	-	0.7704	77.04%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.8099	80.99%
Acute Oral Toxicity (c)	III	0.3456	34.56%
Estrogen receptor binding	-	0.6032	60.32%
Androgen receptor binding	-	0.5117	51.17%
Thyroid receptor binding	-	0.4874	48.74%
Glucocorticoid receptor binding	-	0.5270	52.70%
Aromatase binding	-	0.8446	84.46%
PPAR gamma	-	0.7764	77.64%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8543	85.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.65%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.40%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.33%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.86%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.81%	96.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.78%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%

Plants that contains it

• Pelargonium sidoides

Cross-Links

• PubChem: 75579717
• LOTUS: LTS0159074
• wikiData: Q104403563