Crinitol

Details

• Internal ID: b52b02a8-4a77-41ad-90ef-4a34e1b6e75e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,6E,9R,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,9-diol
• InChI: InChI=1S/C20H34O2/c1-16(2)8-6-10-18(4)14-20(22)15-19(5)11-7-9-17(3)12-13-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3/b17-12+,18-14+,19-11+/t20-/m0/s1
• InChI Key: FVDBKWBFRSVIAW-UJXSZHEFSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• 60346-04-5
• (2E,6E,9R,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,9-diol
• 2,6,10,14-Hexadecatetraene-1,9-diol, 3,7,11,15-tetramethyl-, (R-(E,E,E))-
• CHEMBL487605

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.8367	83.67%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8397	83.97%
P-glycoprotein inhibitior	-	0.6251	62.51%
P-glycoprotein substrate	-	0.8994	89.94%
CYP3A4 substrate	-	0.5427	54.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.7838	78.38%
CYP2C9 inhibition	-	0.8998	89.98%
CYP2C19 inhibition	-	0.8771	87.71%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.7880	78.80%
CYP2C8 inhibition	-	0.9370	93.70%
CYP inhibitory promiscuity	-	0.7609	76.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7371	73.71%
Eye corrosion	-	0.7414	74.14%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5592	55.92%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6884	68.84%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6726	67.26%
Acute Oral Toxicity (c)	III	0.8431	84.31%
Estrogen receptor binding	-	0.6096	60.96%
Androgen receptor binding	-	0.7472	74.72%
Thyroid receptor binding	+	0.5840	58.40%
Glucocorticoid receptor binding	-	0.6155	61.55%
Aromatase binding	-	0.5499	54.99%
PPAR gamma	+	0.7339	73.39%
Honey bee toxicity	-	0.8931	89.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.6999	69.99%

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	93.81%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.32%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.45%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.09%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6441081
• LOTUS: LTS0224879
• wikiData: Q104397522