(4R,4aR,6aS,6aS,6bR,8aS,10R,12aS,14bS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-12a-carbaldehyde

Details

• Internal ID: 1c28eaad-eea2-4176-91d6-057de771c3dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,4aR,6aS,6aS,6bR,8aS,10R,12aS,14bS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-12a-carbaldehyde
• InChI: InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-29(7,28(19,6)15-14-27(20,5)24(33)17-25)12-10-21-26(3,4)23(32)11-13-30(21,22)18-31/h8,18,20-24,32-33H,9-17H2,1-7H3/t20-,21-,22-,23+,24+,27+,28+,29+,30+/m0/s1
• InChI Key: RNLUBXGOUBTXQT-WQIKVMCZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• 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	-	0.5129	51.29%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8471	84.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9777	97.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.9058	90.58%
P-glycoprotein inhibitior	-	0.7618	76.18%
P-glycoprotein substrate	-	0.8240	82.40%
CYP3A4 substrate	+	0.6471	64.71%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7083	70.83%
CYP3A4 inhibition	-	0.8025	80.25%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8767	87.67%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.9163	91.63%
CYP2C8 inhibition	+	0.4829	48.29%
CYP inhibitory promiscuity	-	0.8412	84.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9268	92.68%
Skin irritation	+	0.5936	59.36%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4524	45.24%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	+	0.5503	55.03%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.7988	79.88%
Estrogen receptor binding	+	0.8375	83.75%
Androgen receptor binding	+	0.6893	68.93%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	+	0.8222	82.22%
Aromatase binding	+	0.6693	66.93%
PPAR gamma	+	0.5899	58.99%
Honey bee toxicity	-	0.8492	84.92%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.34%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.88%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.04%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.31%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.90%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%

Plants that contains it

• Viburnum cylindricum

Cross-Links

• PubChem: 162990494
• LOTUS: LTS0088721
• wikiData: Q105241539