Acaciicolinol H

Details

• Internal ID: 3048f0ec-b9da-4b0b-83d4-f21c07ace0dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1S,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one
• SMILES (Canonical): CC1C(=O)CCC(C12CC=C(C(C2)O)CO)(C)C
• SMILES (Isomeric): C[C@@H]1C(=O)CCC([C@]12CC=C([C@H](C2)O)CO)(C)C
• InChI: InChI=1S/C15H24O3/c1-10-12(17)5-6-14(2,3)15(10)7-4-11(9-16)13(18)8-15/h4,10,13,16,18H,5-9H2,1-3H3/t10-,13+,15+/m1/s1
• InChI Key: IGRNLIKXFWTOFX-DGFSRKRXSA-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): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.7619	76.19%
Blood Brain Barrier	+	0.7241	72.41%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	0.8452	84.52%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5059	50.59%
BSEP inhibitior	-	0.7204	72.04%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.8065	80.65%
CYP3A4 substrate	+	0.5751	57.51%
CYP2C9 substrate	-	0.8274	82.74%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.8243	82.43%
CYP2C9 inhibition	-	0.6956	69.56%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.8823	88.23%
CYP2C8 inhibition	-	0.9540	95.40%
CYP inhibitory promiscuity	-	0.8574	85.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8139	81.39%
Skin irritation	-	0.6297	62.97%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6270	62.70%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.7215	72.15%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5823	58.23%
Acute Oral Toxicity (c)	III	0.7084	70.84%
Estrogen receptor binding	-	0.6572	65.72%
Androgen receptor binding	-	0.5395	53.95%
Thyroid receptor binding	-	0.6492	64.92%
Glucocorticoid receptor binding	+	0.5739	57.39%
Aromatase binding	-	0.5402	54.02%
PPAR gamma	-	0.5992	59.92%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9715	97.15%

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	97.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.05%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.23%	96.77%
CHEMBL1871	P10275	Androgen Receptor	80.86%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	80.82%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.78%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590767
• LOTUS: LTS0122657
• wikiData: Q105112782