Ganbajunin E

Details

• Internal ID: 0ba02e10-ea6a-436b-af60-60929c3fd9de
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
• InChI: InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-32(40)34(42-28(38)20-22-9-5-2-6-10-22)30(24-13-17-26(36)18-14-24)31(39)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
• InChI Key: PHLLRMRUXYMDNK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₈
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9583	95.83%
Caco-2	-	0.8892	88.92%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8993	89.93%
OATP2B1 inhibitior	-	0.5567	55.67%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.7945	79.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9382	93.82%
P-glycoprotein inhibitior	+	0.7812	78.12%
P-glycoprotein substrate	-	0.9546	95.46%
CYP3A4 substrate	-	0.5383	53.83%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7845	78.45%
CYP3A4 inhibition	-	0.9442	94.42%
CYP2C9 inhibition	+	0.5769	57.69%
CYP2C19 inhibition	-	0.7941	79.41%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8205	82.05%
CYP2C8 inhibition	+	0.9218	92.18%
CYP inhibitory promiscuity	-	0.7387	73.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7997	79.97%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.6309	63.09%
Skin irritation	-	0.7447	74.47%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4420	44.20%
Micronuclear	+	0.7318	73.18%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.6956	69.56%
Estrogen receptor binding	+	0.8862	88.62%
Androgen receptor binding	+	0.7904	79.04%
Thyroid receptor binding	-	0.5071	50.71%
Glucocorticoid receptor binding	+	0.6680	66.80%
Aromatase binding	-	0.5928	59.28%
PPAR gamma	+	0.7337	73.37%
Honey bee toxicity	-	0.8933	89.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.89%	91.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.56%	94.62%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.33%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.91%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.93%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.28%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.96%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.30%	95.89%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.46%	97.53%

Plants that contains it

• Hypericum atomarium

Cross-Links

• PubChem: 101157246
• LOTUS: LTS0212839
• wikiData: Q105284715