12,17,18-Trihydroxy-9-methoxy-1,4,5,11,15,15-hexamethyl-2,6-dioxatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,14,16-trione

Details

• Internal ID: dab6c6e8-e425-453c-b245-d626d6c494b7
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 12,17,18-trihydroxy-9-methoxy-1,4,5,11,15,15-hexamethyl-2,6-dioxatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,14,16-trione
• InChI: InChI=1S/C23H30O9/c1-9-11(3)31-17(25)13-15(9)32-21(6)14(16(13)30-7)10(2)22(28)8-12(24)20(4,5)18(26)23(22,29)19(21)27/h10,14,16,19,27-29H,8H2,1-7H3
• InChI Key: JXTDSIMFZWZYOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₉
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.18898253 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8302	83.02%
Caco-2	-	0.5874	58.74%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4546	45.46%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5813	58.13%
P-glycoprotein inhibitior	-	0.5104	51.04%
P-glycoprotein substrate	-	0.5253	52.53%
CYP3A4 substrate	+	0.6742	67.42%
CYP2C9 substrate	-	0.5631	56.31%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8766	87.66%
CYP2C9 inhibition	-	0.9653	96.53%
CYP2C19 inhibition	-	0.9488	94.88%
CYP2D6 inhibition	-	0.8561	85.61%
CYP1A2 inhibition	-	0.7504	75.04%
CYP2C8 inhibition	-	0.5618	56.18%
CYP inhibitory promiscuity	-	0.9739	97.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5819	58.19%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8551	85.51%
Skin irritation	-	0.7394	73.94%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3927	39.27%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.5332	53.32%
skin sensitisation	-	0.8771	87.71%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.6407	64.07%
Estrogen receptor binding	+	0.6945	69.45%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.6570	65.70%
Glucocorticoid receptor binding	+	0.6735	67.35%
Aromatase binding	+	0.6431	64.31%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.7062	70.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8741	87.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.90%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.99%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.69%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.39%	96.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.25%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162895721
• LOTUS: LTS0093803
• wikiData: Q104169978