4-(Methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol

Details

• Internal ID: 798c897b-0087-4eb4-b5b7-2ac3eb41e51e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids
• IUPAC Name: 4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol
• SMILES (Canonical): CC1C2CCC(C2=CC3C(C(C(=C3CC1O)C(C)C)O)C)(COC)O
• SMILES (Isomeric): CC1C2CCC(C2=CC3C(C(C(=C3CC1O)C(C)C)O)C)(COC)O
• InChI: InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3
• InChI Key: IGUFYHFJOVSYRH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₄
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.24570956 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7164	71.64%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6833	68.33%
BSEP inhibitior	-	0.7140	71.40%
P-glycoprotein inhibitior	-	0.8713	87.13%
P-glycoprotein substrate	+	0.5126	51.26%
CYP3A4 substrate	+	0.6170	61.70%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7236	72.36%
CYP3A4 inhibition	-	0.7455	74.55%
CYP2C9 inhibition	-	0.7288	72.88%
CYP2C19 inhibition	-	0.8454	84.54%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.8165	81.65%
CYP2C8 inhibition	-	0.6951	69.51%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6909	69.09%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.6009	60.09%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.6624	66.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4761	47.61%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5188	51.88%
skin sensitisation	-	0.7655	76.55%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8384	83.84%
Acute Oral Toxicity (c)	III	0.5251	52.51%
Estrogen receptor binding	+	0.6735	67.35%
Androgen receptor binding	-	0.4851	48.51%
Thyroid receptor binding	+	0.7818	78.18%
Glucocorticoid receptor binding	+	0.7669	76.69%
Aromatase binding	-	0.5481	54.81%
PPAR gamma	-	0.5636	56.36%
Honey bee toxicity	-	0.8347	83.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8950	89.50%

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	97.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.83%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.48%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	91.34%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.84%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.15%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.47%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.92%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.34%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163040671
• LOTUS: LTS0203999
• wikiData: Q104168782