CID 92467541

Details

• Internal ID: 7cbddd3c-74d3-4de8-82aa-150b8d9d76a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• SMILES (Canonical): CC(C=C=C1C(CC(CC1(C)O)O)(C)C)O
• SMILES (Isomeric): C[C@H](C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)O
• InChI: InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3/t6?,9-,10+,13-/m1/s1
• InChI Key: OWFGLXIJMKELAW-XNLOQLJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.6811	68.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5337	53.37%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8847	88.47%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.7770	77.70%
CYP3A4 substrate	-	0.5480	54.80%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7527	75.27%
CYP3A4 inhibition	-	0.8121	81.21%
CYP2C9 inhibition	-	0.6889	68.89%
CYP2C19 inhibition	-	0.5731	57.31%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.8840	88.40%
CYP2C8 inhibition	-	0.9369	93.69%
CYP inhibitory promiscuity	-	0.7360	73.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.5552	55.52%
Eye corrosion	-	0.9644	96.44%
Eye irritation	+	0.6819	68.19%
Skin irritation	-	0.5581	55.81%
Skin corrosion	-	0.8987	89.87%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7798	77.98%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6742	67.42%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6153	61.53%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	-	0.7785	77.85%
Androgen receptor binding	-	0.6137	61.37%
Thyroid receptor binding	+	0.6160	61.60%
Glucocorticoid receptor binding	-	0.6789	67.89%
Aromatase binding	-	0.7853	78.53%
PPAR gamma	-	0.7977	79.77%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8743	87.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.56%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.90%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.62%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.20%	93.56%

Plants that contains it

• Helianthus annuus
• Vitis vinifera

Cross-Links

• PubChem: 92467541
• LOTUS: LTS0111917
• wikiData: Q105201969