Blestrianol B

Details

• Internal ID: 4c9f603d-b17f-4213-b2c9-0890a61009a1
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
• SMILES (Canonical): COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6CCC7=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=C6CCC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O
• InChI: InChI=1S/C37H32O7/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/h3-4,7-9,12,14-18,38-42H,5-6,10-11,13H2,1-2H3
• InChI Key: CEJUIYUILHHHHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₂O₇
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.21480336 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.02
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• SCHEMBL1972575

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.8048	80.48%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9326	93.26%
OATP2B1 inhibitior	-	0.7165	71.65%
OATP1B1 inhibitior	+	0.7969	79.69%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9806	98.06%
P-glycoprotein inhibitior	+	0.9171	91.71%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6447	64.47%
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	+	0.8678	86.78%
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	-	0.8482	84.82%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9341	93.41%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8956	89.56%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.4910	49.10%
Estrogen receptor binding	+	0.8974	89.74%
Androgen receptor binding	+	0.8323	83.23%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	+	0.8292	82.92%
Aromatase binding	+	0.5867	58.67%
PPAR gamma	+	0.7354	73.54%
Honey bee toxicity	-	0.8111	81.11%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6551	65.51%
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	97.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.27%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	96.21%	98.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.90%	95.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.33%	91.79%
CHEMBL2535	P11166	Glucose transporter	93.18%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.08%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	91.04%	96.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.86%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.53%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.39%	93.40%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	86.94%	97.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.84%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.31%	96.95%
CHEMBL5747	Q92793	CREB-binding protein	83.86%	95.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.03%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.99%	98.11%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.90%	95.78%
CHEMBL3194	P02766	Transthyretin	80.84%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.80%	91.71%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.74%	95.70%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.41%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.40%	95.50%

Plants that contains it

• Bletilla striata
• Syzygium aromaticum

Cross-Links

• PubChem: 14863075
• NPASS: NPC4300
• LOTUS: LTS0030757
• wikiData: Q104955756