Daldinone B

Details

• Internal ID: e9ffe892-fe18-4007-b910-be6f1675add5
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: (4R,6R,8S)-8,10,16,18-tetrahydroxy-5-oxahexacyclo[11.7.1.02,12.03,9.04,6.017,21]henicosa-1(20),2,9,11,13(21),14,16,18-octaen-7-one
• SMILES (Canonical): C1=CC(=C2C(=CC=C3C2=C1C4=CC(=C5C(C(=O)C6C(C5=C34)O6)O)O)O)O
• SMILES (Isomeric): C1=CC(=C2C(=CC=C3C2=C1C4=CC(=C5[C@@H](C(=O)[C@H]6[C@@H](C5=C34)O6)O)O)O)O
• InChI: InChI=1S/C20H12O6/c21-9-3-1-6-8-5-11(23)15-16(19-20(26-19)18(25)17(15)24)13(8)7-2-4-10(22)14(9)12(6)7/h1-5,17,19-24H/t17-,19+,20-/m0/s1
• InChI Key: XSPAHHKREJIGIX-SXLOBPIMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂O₆
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.06338810 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9717	97.17%
Caco-2	-	0.7682	76.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4870	48.70%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.8616	86.16%
OATP1B3 inhibitior	+	0.7950	79.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7426	74.26%
P-glycoprotein inhibitior	-	0.7849	78.49%
P-glycoprotein substrate	-	0.9095	90.95%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7137	71.37%
CYP3A4 inhibition	+	0.5742	57.42%
CYP2C9 inhibition	-	0.5265	52.65%
CYP2C19 inhibition	+	0.6010	60.10%
CYP2D6 inhibition	-	0.8512	85.12%
CYP1A2 inhibition	+	0.7909	79.09%
CYP2C8 inhibition	-	0.6983	69.83%
CYP inhibitory promiscuity	+	0.6304	63.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.6328	63.28%
Skin irritation	+	0.6158	61.58%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7536	75.36%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6114	61.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6470	64.70%
Acute Oral Toxicity (c)	III	0.3837	38.37%
Estrogen receptor binding	+	0.6789	67.89%
Androgen receptor binding	+	0.8078	80.78%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.7542	75.42%
Aromatase binding	-	0.5533	55.33%
PPAR gamma	+	0.6930	69.30%
Honey bee toxicity	-	0.8711	87.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9468	94.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.06%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.12%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.19%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.00%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.81%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11783000
• LOTUS: LTS0256559
• wikiData: Q75057064