Scopararane E

Details

• Internal ID: a26cadf9-6ecd-4499-90fb-8749d0fb44bd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (4bS,5R)-7-ethenyl-2,4b,5,10-tetrahydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
• InChI: InChI=1S/C18H24O5/c1-4-9-7-11-15(21)16(22)14-10(18(11,23)13(20)8-9)5-6-12(19)17(14,2)3/h4,7,9-10,12-13,19-20,22-23H,1,5-6,8H2,2-3H3/t9?,10?,12?,13-,18+/m1/s1
• InChI Key: HXKUYVGKSNPPHQ-HSKOCGKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.6989	69.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8136	81.36%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8632	86.32%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6479	64.79%
BSEP inhibitior	-	0.8011	80.11%
P-glycoprotein inhibitior	-	0.9208	92.08%
P-glycoprotein substrate	-	0.7053	70.53%
CYP3A4 substrate	+	0.6209	62.09%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8831	88.31%
CYP3A4 inhibition	-	0.8988	89.88%
CYP2C9 inhibition	-	0.8408	84.08%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.8260	82.60%
CYP2C8 inhibition	-	0.7746	77.46%
CYP inhibitory promiscuity	-	0.9415	94.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9419	94.19%
Skin irritation	-	0.5189	51.89%
Skin corrosion	-	0.9071	90.71%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5709	57.09%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6089	60.89%
skin sensitisation	-	0.6153	61.53%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6733	67.33%
Acute Oral Toxicity (c)	III	0.4374	43.74%
Estrogen receptor binding	+	0.6922	69.22%
Androgen receptor binding	-	0.5547	55.47%
Thyroid receptor binding	+	0.5333	53.33%
Glucocorticoid receptor binding	+	0.7658	76.58%
Aromatase binding	+	0.5691	56.91%
PPAR gamma	-	0.5693	56.93%
Honey bee toxicity	-	0.7112	71.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9793	97.93%

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	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.07%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.96%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.07%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL1871	P10275	Androgen Receptor	81.12%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	80.00%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588830
• LOTUS: LTS0140320
• wikiData: Q105035049