5-Isopropyl-6,6-dimethyl-hept-3-ene-2,5-diol

Details

• Internal ID: a0bd29fb-1fbc-4a5f-9764-379a45040d29
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol
• SMILES (Canonical): CC(C)C(C=CC(C)O)(C(C)(C)C)O
• SMILES (Isomeric): CC(C)C(/C=C/C(C)O)(C(C)(C)C)O
• InChI: InChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3/b8-7+
• InChI Key: CAYHOJPWXZGMRX-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL4485477
• CAYHOJPWXZGMRX-BQYQJAHWSA-N
• (3E)-5-Isopropyl-6,6-dimethyl-3-heptene-2,5-diol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.5942	59.42%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6029	60.29%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8927	89.27%
P-glycoprotein inhibitior	-	0.9643	96.43%
P-glycoprotein substrate	-	0.9649	96.49%
CYP3A4 substrate	-	0.6555	65.55%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.8773	87.73%
CYP2C9 inhibition	-	0.8179	81.79%
CYP2C19 inhibition	-	0.8831	88.31%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.9075	90.75%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.7823	78.23%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	+	0.8478	84.78%
Eye irritation	+	0.8461	84.61%
Skin irritation	+	0.8262	82.62%
Skin corrosion	+	0.6716	67.16%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7395	73.95%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5518	55.18%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8952	89.52%
Nephrotoxicity	+	0.5601	56.01%
Acute Oral Toxicity (c)	III	0.9169	91.69%
Estrogen receptor binding	-	0.7762	77.62%
Androgen receptor binding	-	0.7641	76.41%
Thyroid receptor binding	-	0.6470	64.70%
Glucocorticoid receptor binding	-	0.7454	74.54%
Aromatase binding	-	0.8134	81.34%
PPAR gamma	-	0.7970	79.70%
Honey bee toxicity	-	0.8436	84.36%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.6467	64.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.42%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.17%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.85%	89.34%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.42%	98.57%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 5363341
• NPASS: NPC254695