(+/-)-ganotheaecolumol D

Details

• Internal ID: f7d922cb-483e-486d-af25-aef40f3d4e5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,5-dihydroxy-2-[(4Z,8E)-10-hydroxy-5,9-dimethyldeca-4,8-dienyl]-1-benzofuran-3-one
• SMILES (Canonical): CC(=CCCCC1(C(=O)C2=C(O1)C=CC(=C2)O)O)CCC=C(C)CO
• SMILES (Isomeric): C/C(=C/CCCC1(C(=O)C2=C(O1)C=CC(=C2)O)O)/CC/C=C(\C)/CO
• InChI: InChI=1S/C20H26O5/c1-14(7-5-8-15(2)13-21)6-3-4-11-20(24)19(23)17-12-16(22)9-10-18(17)25-20/h6,8-10,12,21-22,24H,3-5,7,11,13H2,1-2H3/b14-6-,15-8+
• InChI Key: OQZUHLHZZSDZKQ-XIGXGDJXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.49
• 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	+	0.9853	98.53%
Caco-2	-	0.5871	58.71%
Blood Brain Barrier	+	0.6386	63.86%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8107	81.07%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8314	83.14%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6215	62.15%
BSEP inhibitior	+	0.7320	73.20%
P-glycoprotein inhibitior	-	0.7138	71.38%
P-glycoprotein substrate	-	0.6515	65.15%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	+	0.6483	64.83%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.7904	79.04%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	+	0.6601	66.01%
CYP2C8 inhibition	+	0.4718	47.18%
CYP inhibitory promiscuity	-	0.7706	77.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5918	59.18%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8476	84.76%
Skin irritation	-	0.6459	64.59%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3935	39.35%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8385	83.85%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7557	75.57%
Acute Oral Toxicity (c)	III	0.3325	33.25%
Estrogen receptor binding	+	0.7370	73.70%
Androgen receptor binding	+	0.7130	71.30%
Thyroid receptor binding	+	0.7728	77.28%
Glucocorticoid receptor binding	+	0.6749	67.49%
Aromatase binding	-	0.5111	51.11%
PPAR gamma	+	0.8073	80.73%
Honey bee toxicity	-	0.9107	91.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	99.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.83%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.93%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.83%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	84.14%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.57%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590279
• LOTUS: LTS0058482
• wikiData: Q105197348