7-Hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid

Details

• Internal ID: 71d4f437-aa71-4b8b-a55f-0e74b93be2a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7-hydroxy-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
• InChI: InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)15-18-16-30(18)19(20(29)17-25)7-8-22-27(5)11-10-23(31)26(3,4)21(27)9-12-28(22,30)6/h7,18,20-23,31H,8-17H2,1-6H3,(H,32,33)
• InChI Key: LMKPLAZXARISEF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.84
• 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	+	0.9964	99.64%
Caco-2	+	0.5148	51.48%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8036	80.36%
P-glycoprotein inhibitior	-	0.8888	88.88%
P-glycoprotein substrate	-	0.8235	82.35%
CYP3A4 substrate	+	0.6623	66.23%
CYP2C9 substrate	-	0.6653	66.53%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.7816	78.16%
CYP2C19 inhibition	-	0.8320	83.20%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8162	81.62%
CYP2C8 inhibition	-	0.6053	60.53%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9318	93.18%
Skin irritation	+	0.5514	55.14%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5800	58.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.4904	49.04%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7996	79.96%
Acute Oral Toxicity (c)	III	0.7614	76.14%
Estrogen receptor binding	+	0.8174	81.74%
Androgen receptor binding	+	0.6888	68.88%
Thyroid receptor binding	+	0.5998	59.98%
Glucocorticoid receptor binding	+	0.8329	83.29%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.5716	57.16%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	94.17%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.19%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.28%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.78%	92.50%

Plants that contains it

• Cornulaca monacantha

Cross-Links

• PubChem: 162850744
• LOTUS: LTS0199847
• wikiData: Q104246783