Acaciicolinol G

Details

• Internal ID: a88370f0-4a87-4a73-8524-2d0a59800c50
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,2R,3R,6R)-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-9-ene-2,3-diol
• SMILES (Canonical): CC1C(C(CC(C12CCC(=CC2)CO)(C)C)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H](CC([C@@]12CCC(=CC2)CO)(C)C)O)O
• InChI: InChI=1S/C15H26O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,10,12-13,16-18H,5-9H2,1-3H3/t10-,12+,13+,15-/m0/s1
• InChI Key: CZGPFTWSQIUAET-ZGFBFQLVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.86
• 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	+	0.9851	98.51%
Caco-2	+	0.7712	77.12%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6333	63.33%
BSEP inhibitior	-	0.7496	74.96%
P-glycoprotein inhibitior	-	0.9354	93.54%
P-glycoprotein substrate	-	0.6871	68.71%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.6230	62.30%
CYP2D6 substrate	-	0.7703	77.03%
CYP3A4 inhibition	-	0.7201	72.01%
CYP2C9 inhibition	-	0.8459	84.59%
CYP2C19 inhibition	-	0.8630	86.30%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.9071	90.71%
CYP2C8 inhibition	-	0.9001	90.01%
CYP inhibitory promiscuity	-	0.9022	90.22%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6583	65.83%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6439	64.39%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8688	86.88%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	-	0.7806	78.06%
Androgen receptor binding	-	0.4855	48.55%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	-	0.5191	51.91%
Aromatase binding	+	0.5550	55.50%
PPAR gamma	-	0.7623	76.23%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9660	96.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.12%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.98%	95.93%
CHEMBL4208	P20618	Proteasome component C5	85.88%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.08%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.56%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590766
• LOTUS: LTS0242853
• wikiData: Q104972776