Acaciicolinol F

Details

• Internal ID: 6ae8e789-3ba4-49b5-8c50-95b2ceac1c10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (2S,3S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,3-diol
• SMILES (Canonical): CC1(CC(C(C(=C)C12CCC(=CC2)CO)O)O)C
• SMILES (Isomeric): CC1(C[C@@H]([C@H](C(=C)[C@]12CCC(=CC2)CO)O)O)C
• InChI: InChI=1S/C15H24O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1
• InChI Key: HLOIDCWKBJKBMD-YDHLFZDLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.78
• 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	+	0.9818	98.18%
Caco-2	+	0.6671	66.71%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7203	72.03%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6705	67.05%
BSEP inhibitior	-	0.8013	80.13%
P-glycoprotein inhibitior	-	0.9372	93.72%
P-glycoprotein substrate	-	0.7306	73.06%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	-	0.8159	81.59%
CYP2D6 substrate	-	0.7680	76.80%
CYP3A4 inhibition	-	0.7651	76.51%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.8432	84.32%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.8817	88.17%
CYP2C8 inhibition	-	0.8338	83.38%
CYP inhibitory promiscuity	-	0.9076	90.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7202	72.02%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7761	77.61%
Skin irritation	-	0.6872	68.72%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6338	63.38%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.6293	62.93%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8059	80.59%
Acute Oral Toxicity (c)	III	0.7194	71.94%
Estrogen receptor binding	-	0.8660	86.60%
Androgen receptor binding	-	0.5400	54.00%
Thyroid receptor binding	-	0.6287	62.87%
Glucocorticoid receptor binding	+	0.5611	56.11%
Aromatase binding	+	0.5707	57.07%
PPAR gamma	-	0.7415	74.15%
Honey bee toxicity	-	0.8867	88.67%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	97.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.56%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.26%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	87.03%	95.93%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.48%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590765
• LOTUS: LTS0037004
• wikiData: Q105030242