(4,4,6a,6b,11,12,14b-Heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) acetate

Details

• Internal ID: 732f0ad8-070e-462b-b284-a4239958615f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) acetate
• SMILES (Canonical): CC1CCC2CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C
• SMILES (Isomeric): CC1CCC2CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C
• InChI: InChI=1S/C31H50O2/c1-19-9-10-22-13-17-30(7)23(27(22)20(19)2)11-12-25-29(6)16-15-26(33-21(3)32)28(4,5)24(29)14-18-31(25,30)8/h11,19-20,22,24-27H,9-10,12-18H2,1-8H3
• InChI Key: ZLVFNTFGMGNHIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 8.21
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.4936	49.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.7234	72.34%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6018	60.18%
P-glycoprotein inhibitior	+	0.5825	58.25%
P-glycoprotein substrate	-	0.7480	74.80%
CYP3A4 substrate	+	0.7015	70.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	+	0.7404	74.04%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.6512	65.12%
CYP inhibitory promiscuity	-	0.8356	83.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4710	47.10%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9337	93.37%
Skin irritation	+	0.5106	51.06%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6886	68.86%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6758	67.58%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8704	87.04%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.7388	73.88%
Thyroid receptor binding	+	0.6469	64.69%
Glucocorticoid receptor binding	+	0.8034	80.34%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	+	0.6212	62.12%
Honey bee toxicity	-	0.7907	79.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6945	69.45%
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	97.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.33%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.06%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	86.78%	91.19%
CHEMBL5028	O14672	ADAM10	84.84%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.77%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.94%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.41%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.05%	93.56%

Plants that contains it

• Shorea robusta

Cross-Links

• PubChem: 162945201
• LOTUS: LTS0117321
• wikiData: Q105379218