(+)-8-Hydroxyscleroderolide

Details

• Internal ID: e68b03e9-b5b0-4895-9f9d-38cfe214d9f7
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (12R)-2,3,6-trihydroxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,5,8,10(14)-pentaene-7,15-dione
• InChI: InChI=1S/C18H16O7/c1-5-7-8-9(12(20)10-15(7)24-6(2)18(10,3)4)13(21)17(23)25-16(8)14(22)11(5)19/h6,21-23H,1-4H3/t6-/m1/s1
• InChI Key: KSBBPABTWKMREP-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9138	91.38%
Caco-2	-	0.5131	51.31%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8050	80.50%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.9096	90.96%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8676	86.76%
P-glycoprotein inhibitior	-	0.6955	69.55%
P-glycoprotein substrate	-	0.7545	75.45%
CYP3A4 substrate	+	0.5767	57.67%
CYP2C9 substrate	-	0.6371	63.71%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.8758	87.58%
CYP2C9 inhibition	-	0.6715	67.15%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.6572	65.72%
CYP2C8 inhibition	-	0.7314	73.14%
CYP inhibitory promiscuity	-	0.8739	87.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4594	45.94%
Eye corrosion	-	0.9913	99.13%
Eye irritation	+	0.7283	72.83%
Skin irritation	-	0.7113	71.13%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5705	57.05%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5838	58.38%
skin sensitisation	-	0.8219	82.19%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6583	65.83%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	+	0.7620	76.20%
Androgen receptor binding	-	0.5706	57.06%
Thyroid receptor binding	+	0.5961	59.61%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	+	0.6914	69.14%
PPAR gamma	+	0.6936	69.36%
Honey bee toxicity	-	0.8459	84.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.81%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.65%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.03%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.77%	85.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.65%	94.42%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.19%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	80.42%	91.79%
CHEMBL1937	Q92769	Histone deacetylase 2	80.37%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.26%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683112
• LOTUS: LTS0004042
• wikiData: Q105145339