(-)-ganotheaecolumol B

Details

• Internal ID: 44fc0c92-e594-4508-b534-c39039fa0aec
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2R)-6-hydroxy-2-[(3E,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
• SMILES (Canonical): CC(=CCCC1(CC(=O)C2=C(O1)C=CC(=C2)O)C(=O)O)CCC=C(C)CO
• SMILES (Isomeric): C/C(=C\CC[C@@]1(CC(=O)C2=C(O1)C=CC(=C2)O)C(=O)O)/CC/C=C(/C)\CO
• InChI: InChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6-/t21-/m1/s1
• InChI Key: VLXRBLIWOFMVDW-NKYXGXTLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9611	96.11%
Caco-2	-	0.7454	74.54%
Blood Brain Barrier	-	0.6469	64.69%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8267	82.67%
OATP1B3 inhibitior	+	0.8507	85.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5812	58.12%
BSEP inhibitior	+	0.7357	73.57%
P-glycoprotein inhibitior	-	0.6230	62.30%
P-glycoprotein substrate	-	0.6486	64.86%
CYP3A4 substrate	+	0.5827	58.27%
CYP2C9 substrate	-	0.5861	58.61%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.6643	66.43%
CYP2C9 inhibition	-	0.8147	81.47%
CYP2C19 inhibition	-	0.6915	69.15%
CYP2D6 inhibition	-	0.8656	86.56%
CYP1A2 inhibition	+	0.6383	63.83%
CYP2C8 inhibition	+	0.4925	49.25%
CYP inhibitory promiscuity	-	0.8071	80.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6989	69.89%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.7377	73.77%
Skin irritation	-	0.7117	71.17%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.6623	66.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6046	60.46%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8712	87.12%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7581	75.81%
Acute Oral Toxicity (c)	III	0.5015	50.15%
Estrogen receptor binding	+	0.6791	67.91%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	+	0.6845	68.45%
Glucocorticoid receptor binding	+	0.6075	60.75%
Aromatase binding	-	0.5414	54.14%
PPAR gamma	+	0.8355	83.55%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.20%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.97%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.00%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.70%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590277
• LOTUS: LTS0273065
• wikiData: Q105288814