Latifolionol

Details

• Internal ID: c050b61c-b614-4534-9d27-36237f602145
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,8S,14R)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),9,11,13(17)-tetraene-3,18-diol
• SMILES (Canonical): CC1COC2=C1C=C3C=CC4C(CCCC4(CC3=C2O)O)(C)C
• SMILES (Isomeric): C[C@H]1COC2=C1C=C3C=C[C@@H]4[C@](CCCC4(C)C)(CC3=C2O)O
• InChI: InChI=1S/C20H26O3/c1-12-11-23-18-14(12)9-13-5-6-16-19(2,3)7-4-8-20(16,22)10-15(13)17(18)21/h5-6,9,12,16,21-22H,4,7-8,10-11H2,1-3H3/t12-,16-,20-/m0/s1
• InChI Key: BGGBSFZCYNVPCC-APXLUKDGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7523	75.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7472	74.72%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	+	0.7026	70.26%
P-glycoprotein inhibitior	-	0.8238	82.38%
P-glycoprotein substrate	-	0.5065	50.65%
CYP3A4 substrate	+	0.6189	61.89%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.7108	71.08%
CYP3A4 inhibition	-	0.6951	69.51%
CYP2C9 inhibition	-	0.7007	70.07%
CYP2C19 inhibition	-	0.6160	61.60%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	+	0.5328	53.28%
CYP2C8 inhibition	+	0.4865	48.65%
CYP inhibitory promiscuity	-	0.6555	65.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5973	59.73%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5759	57.59%
skin sensitisation	-	0.7992	79.92%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.6407	64.07%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	+	0.6040	60.40%
Thyroid receptor binding	+	0.8162	81.62%
Glucocorticoid receptor binding	+	0.7754	77.54%
Aromatase binding	+	0.6693	66.93%
PPAR gamma	+	0.8370	83.70%
Honey bee toxicity	-	0.8474	84.74%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9872	98.72%

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	99.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.76%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.84%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.06%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.52%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.40%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%

Plants that contains it

• Crinum asiaticum
• Premna mollissima

Cross-Links

• PubChem: 51347013
• NPASS: NPC179662
• LOTUS: LTS0110496
• wikiData: Q104935514