Blestrianol C

Details

• Internal ID: 86363331-61c9-4df2-8740-71f4070a9251
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-[2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl]-4-methoxyphenanthrene-2,7-diol
• SMILES (Canonical): COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6C=CC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O
• SMILES (Isomeric): COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6C=CC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O
• InChI: InChI=1S/C37H30O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,6-9,11-12,14-18,38-42H,5,10,13H2,1-2H3
• InChI Key: NVEGZMSJPQXCSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₀O₇
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19915329 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 7.56
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.8101	81.01%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9326	93.26%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8199	81.99%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9800	98.00%
P-glycoprotein inhibitior	+	0.9224	92.24%
P-glycoprotein substrate	+	0.6977	69.77%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	+	0.5879	58.79%
CYP3A4 inhibition	-	0.7442	74.42%
CYP2C9 inhibition	+	0.5292	52.92%
CYP2C19 inhibition	+	0.7545	75.45%
CYP2D6 inhibition	-	0.8089	80.89%
CYP1A2 inhibition	+	0.9033	90.33%
CYP2C8 inhibition	+	0.8640	86.40%
CYP inhibitory promiscuity	+	0.7301	73.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7332	73.32%
Carcinogenicity (trinary)	Non-required	0.6300	63.00%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8414	84.14%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9530	95.30%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8956	89.56%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8483	84.83%
Acute Oral Toxicity (c)	III	0.4910	49.10%
Estrogen receptor binding	+	0.9021	90.21%
Androgen receptor binding	+	0.8599	85.99%
Thyroid receptor binding	+	0.6786	67.86%
Glucocorticoid receptor binding	+	0.8295	82.95%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	+	0.7536	75.36%
Honey bee toxicity	-	0.7913	79.13%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6251	62.51%
Fish aquatic toxicity	+	0.9915	99.15%

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	98.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.98%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	97.85%	91.79%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL2535	P11166	Glucose transporter	95.49%	98.75%
CHEMBL242	Q92731	Estrogen receptor beta	95.06%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.81%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.62%	94.00%
CHEMBL240	Q12809	HERG	92.16%	89.76%
CHEMBL1255126	O15151	Protein Mdm4	91.52%	90.20%
CHEMBL5747	Q92793	CREB-binding protein	90.96%	95.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.88%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.47%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.16%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.38%	90.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.02%	97.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.77%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.28%	95.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.93%	89.62%
CHEMBL261	P00915	Carbonic anhydrase I	83.46%	96.76%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.30%	91.71%
CHEMBL3438	Q05513	Protein kinase C zeta	82.10%	88.48%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.73%	95.78%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.57%	96.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.57%	95.53%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.43%	97.79%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.44%	98.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.14%	94.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.05%	95.17%

Plants that contains it

• Bletilla striata
• Syzygium aromaticum

Cross-Links

• PubChem: 14863077
• NPASS: NPC181427
• LOTUS: LTS0114261
• wikiData: Q105186182