Henricine A

Details

• Internal ID: 1a7392c4-57ba-4c32-9d60-3053de117505
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: (2R,3R,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyloxolan-3-ol
• InChI: InChI=1S/C23H30O7/c1-14-21(15-8-10-17(25-3)19(12-15)27-5)30-23(29-7,22(14,2)24)16-9-11-18(26-4)20(13-16)28-6/h8-14,21,24H,1-7H3/t14-,21+,22-,23-/m1/s1
• InChI Key: VOCDWVXLKPORDZ-ZDTCWRRLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 1158301-82-6
• HenricineA

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.7926	79.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7952	79.52%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7521	75.21%
P-glycoprotein inhibitior	+	0.8112	81.12%
P-glycoprotein substrate	-	0.7379	73.79%
CYP3A4 substrate	+	0.5564	55.64%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7916	79.16%
CYP3A4 inhibition	-	0.5099	50.99%
CYP2C9 inhibition	-	0.6869	68.69%
CYP2C19 inhibition	-	0.5183	51.83%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.8180	81.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.7916	79.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.4221	42.21%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4696	46.96%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	-	0.7606	76.06%
skin sensitisation	-	0.9146	91.46%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.8394	83.94%
Acute Oral Toxicity (c)	III	0.5467	54.67%
Estrogen receptor binding	+	0.8944	89.44%
Androgen receptor binding	+	0.7083	70.83%
Thyroid receptor binding	+	0.7833	78.33%
Glucocorticoid receptor binding	+	0.5909	59.09%
Aromatase binding	+	0.6793	67.93%
PPAR gamma	+	0.7631	76.31%
Honey bee toxicity	-	0.8976	89.76%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9607	96.07%

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	98.70%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.03%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.09%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.90%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.81%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.90%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.41%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.71%	93.99%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.05%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.84%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.52%	95.89%

Plants that contains it

• Schisandra henryi

Cross-Links

• PubChem: 42604340
• LOTUS: LTS0257264
• wikiData: Q105290092