Graphostromol D

Details

• Internal ID: 454145d2-4795-4dfa-becb-67d768b2bb83
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
• InChI: InChI=1S/C16H28O3/c1-13(18)15(2,3)11-9-7-6-8-10-14(19)16(4,5)12-17/h6-7,9,11,13,17-18H,8,10,12H2,1-5H3/b7-6+,11-9+/t13-/m0/s1
• InChI Key: TWZVGLYLTHNTQX-PCJSDPOXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
• RefChem:144365
• CHEBI:207490

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	+	0.7459	74.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7785	77.85%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9000	90.00%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5426	54.26%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.8637	86.37%
CYP3A4 substrate	-	0.5878	58.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.7865	78.65%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.6701	67.01%
CYP2C8 inhibition	-	0.9633	96.33%
CYP inhibitory promiscuity	-	0.8462	84.62%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.6639	66.39%
Eye corrosion	-	0.7899	78.99%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.5817	58.17%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6194	61.94%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.6115	61.15%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4862	48.62%
Acute Oral Toxicity (c)	III	0.7417	74.17%
Estrogen receptor binding	-	0.8152	81.52%
Androgen receptor binding	-	0.7451	74.51%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	-	0.7110	71.10%
Aromatase binding	-	0.6170	61.70%
PPAR gamma	+	0.5222	52.22%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8248	82.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.62%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.24%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.09%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.12%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.90%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682847
• LOTUS: LTS0246896
• wikiData: Q105266319