3,14-Dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-13-carboxylic acid

Details

• Internal ID: fdc05542-86bc-4775-9323-b3b3ffd0f8e5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 3,14-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-13-carboxylic acid
• InChI: InChI=1S/C24H26O7/c1-7-11(5)29-20-15-13(7)9(3)19(26)17(24(27)28)21(15)31-23-16(20)18(25)10(4)14-8(2)12(6)30-22(14)23/h7-8,11-12,20,25-26H,1-6H3,(H,27,28)
• InChI Key: HWSTUINTMAETFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16785316 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 6
• 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	+	0.9207	92.07%
Caco-2	-	0.5894	58.94%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6887	68.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7849	78.49%
OATP1B3 inhibitior	-	0.3219	32.19%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6216	62.16%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7021	70.21%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	+	0.5736	57.36%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.6203	62.03%
CYP2C9 inhibition	-	0.7195	71.95%
CYP2C19 inhibition	-	0.6920	69.20%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	+	0.7589	75.89%
CYP2C8 inhibition	-	0.6897	68.97%
CYP inhibitory promiscuity	+	0.5339	53.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.4055	40.55%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6260	62.60%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6774	67.74%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8027	80.27%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8602	86.02%
Acute Oral Toxicity (c)	II	0.4674	46.74%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.6550	65.50%
Thyroid receptor binding	+	0.5916	59.16%
Glucocorticoid receptor binding	+	0.7420	74.20%
Aromatase binding	+	0.5557	55.57%
PPAR gamma	+	0.7420	74.20%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9476	94.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.59%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.99%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.68%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162871251
• LOTUS: LTS0099830
• wikiData: Q105110596