[(3R,4aR,4bS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-3-yl] acetate

Details

• Internal ID: f9ebb0a5-7068-4c43-ae3c-ec91cb42e60f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(3R,4aR,4bS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-3-yl] acetate
• InChI: InChI=1S/C22H34O2/c1-14(2)16-7-9-19-17(11-16)8-10-20-21(4,5)12-18(24-15(3)23)13-22(19,20)6/h8,11,14,18-20H,7,9-10,12-13H2,1-6H3/t18-,19-,20-,22+/m1/s1
• InChI Key: VCHOJBNJCIADHY-VMBXEPDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₂
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.8227	82.27%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8026	80.26%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.5839	58.39%
P-glycoprotein inhibitior	-	0.4406	44.06%
P-glycoprotein substrate	-	0.7845	78.45%
CYP3A4 substrate	+	0.6364	63.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.8714	87.14%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	+	0.7759	77.59%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8880	88.80%
CYP2C8 inhibition	-	0.6904	69.04%
CYP inhibitory promiscuity	-	0.8638	86.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Warning	0.4758	47.58%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.5890	58.90%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3926	39.26%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7379	73.79%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.8959	89.59%
Estrogen receptor binding	+	0.7522	75.22%
Androgen receptor binding	+	0.5220	52.20%
Thyroid receptor binding	+	0.7304	73.04%
Glucocorticoid receptor binding	+	0.7129	71.29%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	+	0.5991	59.91%
Honey bee toxicity	-	0.7787	77.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9938	99.38%

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	97.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.02%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.48%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.33%	94.08%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.86%	94.97%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.61%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.11%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.30%	93.56%

Plants that contains it

• Solidago missouriensis

Cross-Links

• PubChem: 102428385
• LOTUS: LTS0161947
• wikiData: Q105283698