10-Hydroxy-2,6b,9,9,12a,14b-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-2,4a-dicarboxylic acid

Details

• Internal ID: 51b5c817-f5fd-4423-8150-8fe6916d2069
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-2,6b,9,9,12a,14b-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-2,4a-dicarboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3=CCC5(C4(CC(CC5)(C)C(=O)O)C)C(=O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3=CCC5(C4(CC(CC5)(C)C(=O)O)C)C(=O)O)C)C
• InChI: InChI=1S/C30H46O5/c1-25(2)20-10-12-27(4)18-9-14-30(24(34)35)16-15-26(3,23(32)33)17-29(30,6)19(18)7-8-21(27)28(20,5)13-11-22(25)31/h9,19-22,31H,7-8,10-17H2,1-6H3,(H,32,33)(H,34,35)
• InChI Key: QRTLBKXEIVPFGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.6075	60.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8912	89.12%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.9079	90.79%
P-glycoprotein inhibitior	-	0.6518	65.18%
P-glycoprotein substrate	-	0.8074	80.74%
CYP3A4 substrate	+	0.6384	63.84%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9604	96.04%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9296	92.96%
CYP2C8 inhibition	-	0.6201	62.01%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6941	69.41%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9351	93.51%
Skin irritation	+	0.6462	64.62%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4569	45.69%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5894	58.94%
skin sensitisation	+	0.5247	52.47%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8039	80.39%
Acute Oral Toxicity (c)	III	0.8402	84.02%
Estrogen receptor binding	+	0.6722	67.22%
Androgen receptor binding	+	0.7426	74.26%
Thyroid receptor binding	+	0.5784	57.84%
Glucocorticoid receptor binding	+	0.8137	81.37%
Aromatase binding	+	0.7106	71.06%
PPAR gamma	+	0.5277	52.77%
Honey bee toxicity	-	0.8416	84.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9975	99.75%

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	95.75%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.38%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.40%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.69%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.77%	91.19%
CHEMBL5028	O14672	ADAM10	84.34%	97.50%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%

Plants that contains it

• Heptapleurum bodinieri

Cross-Links

• PubChem: 163082457
• LOTUS: LTS0228366
• wikiData: Q105226609