(4a,7-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl) benzoate

Details

• Internal ID: db7fd04b-3949-4375-b096-eebbfb8057ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl) benzoate
• InChI: InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3
• InChI Key: AJGZFQDMKBTWTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₅
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.24062418 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.6133	61.33%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7968	79.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8717	87.17%
OATP1B3 inhibitior	+	0.8205	82.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	+	0.7312	73.12%
P-glycoprotein inhibitior	-	0.4677	46.77%
P-glycoprotein substrate	-	0.6969	69.69%
CYP3A4 substrate	+	0.6809	68.09%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.6609	66.09%
CYP2C9 inhibition	-	0.6670	66.70%
CYP2C19 inhibition	-	0.6099	60.99%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	+	0.6822	68.22%
CYP2C8 inhibition	+	0.6474	64.74%
CYP inhibitory promiscuity	-	0.8432	84.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9561	95.61%
Skin irritation	-	0.6616	66.16%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8600	86.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7824	78.24%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7348	73.48%
Androgen receptor binding	+	0.6970	69.70%
Thyroid receptor binding	+	0.6399	63.99%
Glucocorticoid receptor binding	+	0.7882	78.82%
Aromatase binding	+	0.7972	79.72%
PPAR gamma	+	0.5590	55.90%
Honey bee toxicity	-	0.7962	79.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.87%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	90.44%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.38%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.04%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.30%	82.69%
CHEMBL4208	P20618	Proteasome component C5	82.36%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.75%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.43%	100.00%
CHEMBL5028	O14672	ADAM10	81.21%	97.50%

Plants that contains it

• Caesalpinia pulcherrima

Cross-Links

• PubChem: 73113043
• LOTUS: LTS0014894
• wikiData: Q104913191