Przewaquinone B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f26aa363-a0fd-423d-9092-3d4566400c89
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
IUPAC Name	1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
SMILES (Canonical)	CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
SMILES (Isomeric)	CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
InChI	InChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3
InChI Key	CETREAVXUDHZGK-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₂O₄
Molecular Weight	292.30 g/mol
Exact Mass	292.07355886 g/mol
Topological Polar Surface Area (TPSA)	67.50 Å²
XlogP	2.40
Atomic LogP (AlogP)	3.28
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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76829-01-1

1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione

CHEMBL4070130

SCHEMBL16152288

CETREAVXUDHZGK-UHFFFAOYSA-N

1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione #

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	-	0.5357	53.57%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7538	75.38%
OATP2B1 inhibitior	-	0.5784	57.84%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5691	56.91%
P-glycoprotein inhibitior	-	0.8548	85.48%
P-glycoprotein substrate	-	0.8684	86.84%
CYP3A4 substrate	+	0.5649	56.49%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	+	0.7057	70.57%
CYP2C19 inhibition	-	0.5925	59.25%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	+	0.8448	84.48%
CYP2C8 inhibition	-	0.7293	72.93%
CYP inhibitory promiscuity	+	0.5105	51.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5759	57.59%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.5601	56.01%
Skin irritation	-	0.7015	70.15%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6511	65.11%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6600	66.00%
skin sensitisation	-	0.7394	73.94%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4662	46.62%
Acute Oral Toxicity (c)	III	0.4869	48.69%
Estrogen receptor binding	+	0.8867	88.67%
Androgen receptor binding	+	0.7848	78.48%
Thyroid receptor binding	-	0.6194	61.94%
Glucocorticoid receptor binding	+	0.9049	90.49%
Aromatase binding	+	0.7615	76.15%
PPAR gamma	+	0.7927	79.27%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9081	90.81%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.97%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.48%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	83.41%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.17%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.11%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.04%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.12%	93.65%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.67%	91.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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