2-[2,5-Dihydroxy-3,6-dioxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl]-3,6-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 2e50a3b1-bd14-4f84-ab79-df85c5c696e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[2,5-dihydroxy-3,6-dioxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl]-3,6-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C47H62O8/c1-29(2)15-10-17-31(5)19-12-20-33(7)22-14-24-35(9)26-28-37-42(50)46(54)39(47(55)43(37)51)38-44(52)40(48)36(41(49)45(38)53)27-25-34(8)23-13-21-32(6)18-11-16-30(3)4/h15-16,19,21-22,25-26,48,50,53,55H,10-14,17-18,20,23-24,27-28H2,1-9H3
• InChI Key: AGYGSZLCHCQLHD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₂O₈
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.44446893 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 12.40
• Atomic LogP (AlogP): 11.88
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	-	0.8398	83.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8913	89.13%
OATP2B1 inhibitior	+	0.7133	71.33%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.8697	86.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7314	73.14%
BSEP inhibitior	+	0.9544	95.44%
P-glycoprotein inhibitior	+	0.7551	75.51%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.5447	54.47%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8037	80.37%
CYP2C9 inhibition	-	0.7285	72.85%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.7598	75.98%
CYP1A2 inhibition	-	0.8259	82.59%
CYP2C8 inhibition	-	0.9485	94.85%
CYP inhibitory promiscuity	-	0.7666	76.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8950	89.50%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8869	88.69%
Skin irritation	-	0.6805	68.05%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7693	76.93%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5645	56.45%
skin sensitisation	-	0.6447	64.47%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7615	76.15%
Acute Oral Toxicity (c)	III	0.5703	57.03%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	+	0.5278	52.78%
Thyroid receptor binding	+	0.5136	51.36%
Glucocorticoid receptor binding	+	0.6548	65.48%
Aromatase binding	+	0.5420	54.20%
PPAR gamma	+	0.6701	67.01%
Honey bee toxicity	-	0.8445	84.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.70%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.55%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.25%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162856408
• LOTUS: LTS0066702
• wikiData: Q104912093