Scopararane D

Details

• Internal ID: e9989563-a76f-4d30-b18e-f301a97cd082
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
• InChI: InChI=1S/C18H24O4/c1-4-10-7-8-18(22)11-5-6-13(19)17(2,3)14(11)16(21)15(20)12(18)9-10/h4,9-11,13,19,21-22H,1,5-8H2,2-3H3/t10?,11?,13?,18-/m0/s1
• InChI Key: RBCSLMHDDJQRHE-GNTHLIOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	-	0.5178	51.78%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8451	84.51%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8529	85.29%
OATP1B3 inhibitior	+	0.8757	87.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5729	57.29%
BSEP inhibitior	-	0.7919	79.19%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.7459	74.59%
CYP3A4 substrate	+	0.6399	63.99%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.8190	81.90%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.8422	84.22%
CYP2C8 inhibition	-	0.7858	78.58%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9231	92.31%
Skin irritation	+	0.5099	50.99%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5331	53.31%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.6223	62.23%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5051	50.51%
Acute Oral Toxicity (c)	I	0.4032	40.32%
Estrogen receptor binding	+	0.6794	67.94%
Androgen receptor binding	-	0.6503	65.03%
Thyroid receptor binding	+	0.5195	51.95%
Glucocorticoid receptor binding	+	0.8215	82.15%
Aromatase binding	+	0.5231	52.31%
PPAR gamma	-	0.4833	48.33%
Honey bee toxicity	-	0.7772	77.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	95.19%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.91%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.38%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	86.38%	91.49%
CHEMBL1902	P62942	FK506-binding protein 1A	85.20%	97.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.84%	97.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.82%	92.94%
CHEMBL1871	P10275	Androgen Receptor	81.75%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL4530	P00488	Coagulation factor XIII	80.36%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588829
• LOTUS: LTS0252615
• wikiData: Q105233052