(6S,7R,18S,19S)-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),4,9,13,16-hexaene-3,15-dione

Details

• Internal ID: 45ddcce8-2350-4386-8091-86d6a391cf0e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (6S,7R,18S,19S)-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),4,9,13,16-hexaene-3,15-dione
• InChI: InChI=1S/C24H24O5/c1-9-13(5)27-8-15-18(9)12(4)22(26)21-23(15)29-17-7-16(25)11(3)19-10(2)14(6)28-24(21)20(17)19/h7-10,13-14H,1-6H3/t9-,10-,13-,14+/m1/s1
• InChI Key: GJRHOFJPRFHQFM-MHWZDGSBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₅
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6808	68.08%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7662	76.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9857	98.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6219	62.19%
P-glycoprotein inhibitior	+	0.7289	72.89%
P-glycoprotein substrate	-	0.6390	63.90%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	+	0.5860	58.60%
CYP2C9 inhibition	+	0.6399	63.99%
CYP2C19 inhibition	+	0.5871	58.71%
CYP2D6 inhibition	-	0.8995	89.95%
CYP1A2 inhibition	+	0.8216	82.16%
CYP2C8 inhibition	+	0.4942	49.42%
CYP inhibitory promiscuity	+	0.7893	78.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.4604	46.04%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.7993	79.93%
Skin irritation	-	0.6245	62.45%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	+	0.6930	69.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.6876	68.76%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7398	73.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7405	74.05%
Acute Oral Toxicity (c)	III	0.4528	45.28%
Estrogen receptor binding	+	0.7762	77.62%
Androgen receptor binding	+	0.7942	79.42%
Thyroid receptor binding	-	0.5421	54.21%
Glucocorticoid receptor binding	+	0.6482	64.82%
Aromatase binding	+	0.6094	60.94%
PPAR gamma	+	0.6970	69.70%
Honey bee toxicity	-	0.8279	82.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.00%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.64%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.15%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.95%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.80%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.29%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104132
• LOTUS: LTS0253783
• wikiData: Q105009523