(2R,4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2-formyl-2,4a,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid

Details

• Internal ID: a47ddf61-9180-4e29-9aa2-27bd3b151709
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2-formyl-2,4a,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid
• InChI: InChI=1S/C30H44O4/c1-25(2)21-9-12-29(6)22(28(21,5)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-14-27(20,4)15-16-30(19,29)24(33)34/h7,18,20-22H,8-17H2,1-6H3,(H,33,34)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1
• InChI Key: UXQYYALBQFQJNJ-FUQFICMISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32395988 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.5328	53.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9053	90.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8170	81.70%
OATP1B3 inhibitior	-	0.5314	53.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5679	56.79%
BSEP inhibitior	+	0.9763	97.63%
P-glycoprotein inhibitior	-	0.4914	49.14%
P-glycoprotein substrate	-	0.7527	75.27%
CYP3A4 substrate	+	0.6475	64.75%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.8438	84.38%
CYP2C8 inhibition	+	0.4747	47.47%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9411	94.11%
Skin irritation	+	0.6407	64.07%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4542	45.42%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	+	0.5363	53.63%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.8104	81.04%
Estrogen receptor binding	+	0.7017	70.17%
Androgen receptor binding	+	0.6869	68.69%
Thyroid receptor binding	+	0.5987	59.87%
Glucocorticoid receptor binding	+	0.8358	83.58%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.6719	67.19%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.68%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.77%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.70%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.90%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.89%	97.09%

Plants that contains it

• Cordia alliodora

Cross-Links

• PubChem: 21594170
• LOTUS: LTS0172431
• wikiData: Q105280991