Monodydroxytanshinone I

Details

• Internal ID: ba2a074c-39a7-4c83-89b4-03380001f100
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: 7-hydroxy-1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
• InChI: InChI=1S/C18H12O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-7,19H,1-2H3
• InChI Key: BPLLXEHFWRSRLV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₄
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.07355886 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.8184	81.84%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6234	62.34%
P-glycoprotein inhibitior	-	0.8454	84.54%
P-glycoprotein substrate	-	0.9188	91.88%
CYP3A4 substrate	+	0.5091	50.91%
CYP2C9 substrate	-	0.8242	82.42%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.8493	84.93%
CYP2C9 inhibition	+	0.6261	62.61%
CYP2C19 inhibition	-	0.6822	68.22%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	+	0.9626	96.26%
CYP2C8 inhibition	-	0.6536	65.36%
CYP inhibitory promiscuity	-	0.5338	53.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.4580	45.80%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.5127	51.27%
Skin irritation	-	0.5498	54.98%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7137	71.37%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7391	73.91%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5659	56.59%
Acute Oral Toxicity (c)	III	0.5204	52.04%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	+	0.7569	75.69%
Thyroid receptor binding	-	0.5116	51.16%
Glucocorticoid receptor binding	+	0.6938	69.38%
Aromatase binding	-	0.5319	53.19%
PPAR gamma	+	0.7824	78.24%
Honey bee toxicity	-	0.8934	89.34%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9773	97.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.92%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.80%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	89.29%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.92%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.17%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.93%	96.67%
CHEMBL4530	P00488	Coagulation factor XIII	80.26%	96.00%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 101493019
• NPASS: NPC110758