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

Details

• Internal ID: 6156436f-dffd-4b0c-83b0-79412777ecbb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-2,2,6a,6a,9,9,14a-heptamethyl-1,3,4,5,6,6b,7,10,11,12,12a,13,14,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C(=O)O)C
• InChI: InChI=1S/C30H48O3/c1-25(2)12-16-30(24(32)33)17-15-28(6)21-10-8-19-20(9-11-23(31)26(19,3)4)27(21,5)13-14-29(28,7)22(30)18-25/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)
• InChI Key: XISQTZZTHBEAPL-UHFFFAOYSA-N
• Popularity: 0 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: 7.50
• Atomic LogP (AlogP): 7.23
• H-Bond Acceptor: 2
• 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	+	0.9972	99.72%
Caco-2	+	0.5449	54.49%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8771	87.71%
P-glycoprotein inhibitior	-	0.6966	69.66%
P-glycoprotein substrate	-	0.7634	76.34%
CYP3A4 substrate	+	0.6262	62.62%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8695	86.95%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	-	0.6655	66.55%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9318	93.18%
Skin irritation	+	0.6328	63.28%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3964	39.64%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.5630	56.30%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6089	60.89%
Acute Oral Toxicity (c)	III	0.8316	83.16%
Estrogen receptor binding	+	0.8871	88.71%
Androgen receptor binding	+	0.6846	68.46%
Thyroid receptor binding	+	0.7264	72.64%
Glucocorticoid receptor binding	+	0.8000	80.00%
Aromatase binding	+	0.7346	73.46%
PPAR gamma	+	0.5682	56.82%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9956	99.56%

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	94.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.97%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.88%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.20%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.19%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.05%	90.17%
CHEMBL2581	P07339	Cathepsin D	82.02%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%

Plants that contains it

• Garcinia cymosa

Cross-Links

• PubChem: 74946401
• LOTUS: LTS0228112
• wikiData: Q105328728