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

Details

• Internal ID: 4b1d1423-dc94-4b4c-8c87-de7383ada6af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,10,20,22-23,31H,9,11-18H2,1-7H3,(H,32,33)
• InChI Key: JIPGXRGBUPVACU-UHFFFAOYSA-N
• Popularity: 0 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: 6.90
• Atomic LogP (AlogP): 7.15
• 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	+	0.6103	61.03%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.9395	93.95%
P-glycoprotein inhibitior	-	0.6782	67.82%
P-glycoprotein substrate	-	0.7823	78.23%
CYP3A4 substrate	+	0.6477	64.77%
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	-	0.6130	61.30%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.8883	88.83%
Skin irritation	+	0.6328	63.28%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6758	67.58%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.5630	56.30%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.8316	83.16%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.7166	71.66%
Thyroid receptor binding	+	0.6451	64.51%
Glucocorticoid receptor binding	+	0.8157	81.57%
Aromatase binding	+	0.7264	72.64%
PPAR gamma	+	0.5888	58.88%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
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	92.26%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.83%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.11%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.50%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.46%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.45%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 56674620
• LOTUS: LTS0082456
• wikiData: Q105129253