11-Hydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one

Details

• Internal ID: a2a71b68-84c2-4a11-8bdd-d3e6212ca7eb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 11-hydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one
• InChI: InChI=1S/C25H22O5/c1-13(2)11-19-21-22(27)20-16(26)12-18-15(9-10-25(3,4)30-18)23(20)29-24(21)14-7-5-6-8-17(14)28-19/h5-12,19,26H,1-4H3
• InChI Key: DAYVKEVMSODOPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₅
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.5671	56.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7938	79.38%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.9806	98.06%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9225	92.25%
P-glycoprotein inhibitior	+	0.8675	86.75%
P-glycoprotein substrate	+	0.5160	51.60%
CYP3A4 substrate	+	0.6602	66.02%
CYP2C9 substrate	-	0.6192	61.92%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	+	0.5429	54.29%
CYP2C9 inhibition	+	0.6449	64.49%
CYP2C19 inhibition	+	0.7918	79.18%
CYP2D6 inhibition	-	0.8097	80.97%
CYP1A2 inhibition	+	0.5895	58.95%
CYP2C8 inhibition	+	0.4434	44.34%
CYP inhibitory promiscuity	+	0.6876	68.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5671	56.71%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.5728	57.28%
Skin irritation	-	0.6781	67.81%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6583	65.83%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6449	64.49%
Acute Oral Toxicity (c)	III	0.6982	69.82%
Estrogen receptor binding	+	0.8346	83.46%
Androgen receptor binding	+	0.7939	79.39%
Thyroid receptor binding	+	0.7736	77.36%
Glucocorticoid receptor binding	+	0.8891	88.91%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	+	0.8119	81.19%
Honey bee toxicity	-	0.6251	62.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9756	97.56%

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	99.59%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.54%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.48%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.40%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.38%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.91%	97.14%

Plants that contains it

• Artocarpus altilis

Cross-Links

• PubChem: 163083863
• LOTUS: LTS0260512
• wikiData: Q104974135