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

Details

• Internal ID: 4d68daa9-4b5e-4f75-8de5-01f9d9a61730
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
• InChI Key: URLUTFGAMDECHO-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	-	0.5569	55.69%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	0.5779	57.79%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	-	0.2902	29.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.8886	88.86%
P-glycoprotein inhibitior	-	0.8672	86.72%
P-glycoprotein substrate	-	0.8009	80.09%
CYP3A4 substrate	+	0.6445	64.45%
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	-	0.7151	71.51%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.8920	89.20%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5251	52.51%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7092	70.92%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7588	75.88%
Acute Oral Toxicity (c)	III	0.8579	85.79%
Estrogen receptor binding	+	0.7964	79.64%
Androgen receptor binding	+	0.6812	68.12%
Thyroid receptor binding	+	0.6271	62.71%
Glucocorticoid receptor binding	+	0.8137	81.37%
Aromatase binding	+	0.6770	67.70%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.8685	86.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
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
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.42%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.10%	93.00%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 162876476
• LOTUS: LTS0189614
• wikiData: Q105277838