Acaciicolinol B

Details

• Internal ID: 2f4f44ce-6944-4a41-823f-00bc520591ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (4R,5R,6S)-4,5-dihydroxy-1,1,5-trimethylspiro[5.5]undec-9-ene-9-carbaldehyde
• InChI: InChI=1S/C15H24O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,12,17-18H,5-9H2,1-3H3/t12-,14+,15-/m1/s1
• InChI Key: AXBLHUVXVNUQKB-VHDGCEQUSA-N
• Popularity: 3 references 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: 1.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4440662

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.7117	71.17%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8449	84.49%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5748	57.48%
P-glycoprotein inhibitior	-	0.9654	96.54%
P-glycoprotein substrate	-	0.8556	85.56%
CYP3A4 substrate	+	0.5669	56.69%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.8192	81.92%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.9224	92.24%
CYP2C8 inhibition	-	0.8982	89.82%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6111	61.11%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8101	81.01%
Skin irritation	+	0.5703	57.03%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5421	54.21%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5712	57.12%
skin sensitisation	+	0.5403	54.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5913	59.13%
Acute Oral Toxicity (c)	III	0.6732	67.32%
Estrogen receptor binding	-	0.5261	52.61%
Androgen receptor binding	+	0.5209	52.09%
Thyroid receptor binding	-	0.7049	70.49%
Glucocorticoid receptor binding	-	0.7055	70.55%
Aromatase binding	+	0.5441	54.41%
PPAR gamma	+	0.6009	60.09%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9886	98.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.70%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.02%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.58%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	80.43%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590761
• LOTUS: LTS0065220
• wikiData: Q104920416