(3S,4R,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Details

• Internal ID: 17ffb61d-9394-4f43-a8e1-44f82c6dc28b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4R,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• InChI: InChI=1S/C31H52O4/c1-26(2)12-14-31(19-33)15-13-29(5)20(21(31)17-26)16-22(35-7)25-27(3)10-9-24(34)28(4,18-32)23(27)8-11-30(25,29)6/h16,21-25,32-34H,8-15,17-19H2,1-7H3/t21-,22+,23+,24-,25+,27-,28-,29+,30+,31+/m0/s1
• InChI Key: SGUIQUFTUUWMHF-YREGPQCPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₄
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.38656014 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.74
• 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	+	0.9762	97.62%
Caco-2	-	0.5307	53.07%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6914	69.14%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.7956	79.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5950	59.50%
BSEP inhibitior	+	0.7915	79.15%
P-glycoprotein inhibitior	-	0.7336	73.36%
P-glycoprotein substrate	-	0.7041	70.41%
CYP3A4 substrate	+	0.6979	69.79%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7345	73.45%
CYP3A4 inhibition	-	0.8713	87.13%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	-	0.7663	76.63%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.8431	84.31%
CYP2C8 inhibition	-	0.6544	65.44%
CYP inhibitory promiscuity	-	0.8640	86.40%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7148	71.48%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9243	92.43%
Skin irritation	-	0.7100	71.00%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7555	75.55%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8187	81.87%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5758	57.58%
Acute Oral Toxicity (c)	III	0.6778	67.78%
Estrogen receptor binding	+	0.7607	76.07%
Androgen receptor binding	+	0.7196	71.96%
Thyroid receptor binding	+	0.5737	57.37%
Glucocorticoid receptor binding	+	0.7385	73.85%
Aromatase binding	+	0.6794	67.94%
PPAR gamma	+	0.5861	58.61%
Honey bee toxicity	-	0.7644	76.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9399	93.99%

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	93.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.15%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.33%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.03%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.25%	82.69%

Plants that contains it

• Buddleja asiatica

Cross-Links

• PubChem: 163012848
• LOTUS: LTS0235155
• wikiData: Q105252631