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

Details

• Internal ID: 64911367-ed11-4c99-8e34-986ee0745cc1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• InChI: InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)
• InChI Key: ZXWLSOQCDSAYHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	-	0.6514	65.14%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8047	80.47%
OATP2B1 inhibitior	-	0.5694	56.94%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	-	0.4380	43.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5394	53.94%
BSEP inhibitior	+	0.7695	76.95%
P-glycoprotein inhibitior	-	0.7001	70.01%
P-glycoprotein substrate	-	0.7761	77.61%
CYP3A4 substrate	+	0.6566	65.66%
CYP2C9 substrate	-	0.6653	66.53%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8266	82.66%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8911	89.11%
CYP2C8 inhibition	-	0.5874	58.74%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7005	70.05%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9343	93.43%
Skin irritation	+	0.5507	55.07%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4597	45.97%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5614	56.14%
Acute Oral Toxicity (c)	III	0.8007	80.07%
Estrogen receptor binding	+	0.7076	70.76%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.6032	60.32%
Glucocorticoid receptor binding	+	0.8295	82.95%
Aromatase binding	+	0.6758	67.58%
PPAR gamma	+	0.6091	60.91%
Honey bee toxicity	-	0.8989	89.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9848	98.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.35%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.05%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.52%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.25%	93.00%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.87%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.41%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.04%	91.07%

Plants that contains it

• Glycyrrhiza yunnanensis

Cross-Links

• PubChem: 5317774
• NPASS: NPC63138