6,7-Dihydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: 5793f058-5811-42c6-bce1-6dc86a711d04
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 6,7-dihydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• InChI: InChI=1S/C20H26O4/c1-11-13(7-8-24-11)14-5-6-16-15(19(14)23)4-3-12-9-17(21)18(22)10-20(12,16)2/h3,7-8,14-18,21-22H,4-6,9-10H2,1-2H3
• InChI Key: XJPLSDCQIUZBTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.5236	52.36%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8168	81.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7787	77.87%
BSEP inhibitior	-	0.4786	47.86%
P-glycoprotein inhibitior	-	0.7745	77.45%
P-glycoprotein substrate	-	0.6843	68.43%
CYP3A4 substrate	+	0.6924	69.24%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.7488	74.88%
CYP3A4 inhibition	-	0.5573	55.73%
CYP2C9 inhibition	-	0.8083	80.83%
CYP2C19 inhibition	-	0.7664	76.64%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.5688	56.88%
CYP2C8 inhibition	+	0.5830	58.30%
CYP inhibitory promiscuity	-	0.8042	80.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4819	48.19%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9929	99.29%
Skin irritation	-	0.5932	59.32%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4033	40.33%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	IV	0.3973	39.73%
Estrogen receptor binding	+	0.8627	86.27%
Androgen receptor binding	+	0.7076	70.76%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.7929	79.29%
Aromatase binding	+	0.6562	65.62%
PPAR gamma	-	0.6264	62.64%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.26%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	80.29%	95.93%

Plants that contains it

• Vincetoxicum atratum

Cross-Links

• PubChem: 73193331
• LOTUS: LTS0184785
• wikiData: Q105329128