(-)-ganotheaecolumol F

Details

• Internal ID: 6ab1fe46-5a05-4242-8e26-442f2f49ada2
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: (2S)-2-(2,5-dihydroxyphenyl)-4-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-2H-furan-5-one
• InChI: InChI=1S/C21H26O5/c1-13(2)18(23)9-7-14(3)5-4-6-15-11-20(26-21(15)25)17-12-16(22)8-10-19(17)24/h5,8,10-13,20,22,24H,4,6-7,9H2,1-3H3/b14-5+/t20-/m0/s1
• InChI Key: CEINAMXDMPYDMG-IVVXPXLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	-	0.6720	67.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8611	86.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7226	72.26%
P-glycoprotein inhibitior	-	0.5645	56.45%
P-glycoprotein substrate	-	0.6604	66.04%
CYP3A4 substrate	+	0.5724	57.24%
CYP2C9 substrate	-	0.5975	59.75%
CYP2D6 substrate	-	0.8842	88.42%
CYP3A4 inhibition	+	0.6355	63.55%
CYP2C9 inhibition	-	0.5787	57.87%
CYP2C19 inhibition	+	0.5208	52.08%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	+	0.6926	69.26%
CYP2C8 inhibition	-	0.6099	60.99%
CYP inhibitory promiscuity	-	0.5540	55.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6576	65.76%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8776	87.76%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5775	57.75%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7245	72.45%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6909	69.09%
Acute Oral Toxicity (c)	III	0.3205	32.05%
Estrogen receptor binding	+	0.6590	65.90%
Androgen receptor binding	+	0.5962	59.62%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	+	0.5937	59.37%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7083	70.83%
Honey bee toxicity	-	0.7952	79.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.31%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.67%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.00%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590282
• LOTUS: LTS0207977
• wikiData: Q105102362