8,10-Dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Details

• Internal ID: 6f2b1fd9-8274-45e4-b354-1ccb498b134a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• InChI: InChI=1S/C30H48O4/c1-25(2)22(32)10-11-28(5)21-9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,6)30(21,7)17-20(31)23(25)28/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
• InChI Key: HRUHWDURUKQMIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.5719	57.19%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	-	0.2902	29.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.8637	86.37%
P-glycoprotein inhibitior	-	0.7485	74.85%
P-glycoprotein substrate	-	0.7820	78.20%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.6695	66.95%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9444	94.44%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5413	54.13%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5216	52.16%
Acute Oral Toxicity (c)	III	0.8579	85.79%
Estrogen receptor binding	+	0.6980	69.80%
Androgen receptor binding	+	0.6898	68.98%
Thyroid receptor binding	+	0.5715	57.15%
Glucocorticoid receptor binding	+	0.8482	84.82%
Aromatase binding	+	0.7048	70.48%
PPAR gamma	+	0.5885	58.85%
Honey bee toxicity	-	0.8366	83.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.38%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.28%	94.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.72%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.38%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.55%	93.00%

Plants that contains it

• Myrianthus arboreus

Cross-Links

• PubChem: 14019190
• LOTUS: LTS0243093
• wikiData: Q105032845