2-(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)acetic acid

Details

• Internal ID: 7bf8caca-dac7-4c71-947f-08595d0ff4e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)acetic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)CC(=O)O)C)C)C2C1C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)CC(=O)O)C)C)C2C1C)C)C
• InChI: InChI=1S/C32H52O2/c1-20-11-14-29(5)17-18-31(7)23(27(29)21(20)2)9-10-25-30(6)15-12-22(19-26(33)34)28(3,4)24(30)13-16-32(25,31)8/h9,20-22,24-25,27H,10-19H2,1-8H3,(H,33,34)
• InChI Key: APBROKNRJVPOME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.75
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.5204	52.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5140	51.40%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.8041	80.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8766	87.66%
P-glycoprotein inhibitior	-	0.6045	60.45%
P-glycoprotein substrate	-	0.7766	77.66%
CYP3A4 substrate	+	0.6497	64.97%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.9001	90.01%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.6888	68.88%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.8625	86.25%
CYP2C8 inhibition	+	0.5231	52.31%
CYP inhibitory promiscuity	-	0.8178	81.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6655	66.55%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9245	92.45%
Skin irritation	+	0.5071	50.71%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.8023	80.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.6603	66.03%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	+	0.6597	65.97%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7725	77.25%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8066	80.66%
Acute Oral Toxicity (c)	III	0.8392	83.92%
Estrogen receptor binding	+	0.7777	77.77%
Androgen receptor binding	+	0.7304	73.04%
Thyroid receptor binding	+	0.7023	70.23%
Glucocorticoid receptor binding	+	0.8638	86.38%
Aromatase binding	+	0.7647	76.47%
PPAR gamma	+	0.6757	67.57%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	96.14%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.44%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.19%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.93%	93.00%
CHEMBL5028	O14672	ADAM10	81.79%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.52%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.05%	85.30%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 163033475
• LOTUS: LTS0091911
• wikiData: Q104916172