CID 73065833

Details

• Internal ID: 2e1586b5-297a-4c71-ada0-63ccae452f00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• InChI: InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)
• InChI Key: LJORXTIGOHMBOS-UHFFFAOYSA-N
• Popularity: 2 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: 5.10
• Atomic LogP (AlogP): 5.38
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	-	0.5404	54.04%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8748	87.48%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	-	0.4508	45.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	+	0.6838	68.38%
P-glycoprotein inhibitior	-	0.6886	68.86%
P-glycoprotein substrate	-	0.6767	67.67%
CYP3A4 substrate	+	0.6449	64.49%
CYP2C9 substrate	-	0.8216	82.16%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.9154	91.54%
CYP2C19 inhibition	-	0.9260	92.60%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.9229	92.29%
CYP2C8 inhibition	-	0.5581	55.81%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6909	69.09%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9320	93.20%
Skin irritation	+	0.6549	65.49%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5858	58.58%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5584	55.84%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5182	51.82%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.7202	72.02%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	+	0.6385	63.85%
Glucocorticoid receptor binding	+	0.7907	79.07%
Aromatase binding	+	0.6944	69.44%
PPAR gamma	+	0.6233	62.33%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	94.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.07%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.67%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.06%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.76%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.76%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.21%	96.77%

Plants that contains it

• Eriobotrya deflexa

Cross-Links

• PubChem: 73065833
• LOTUS: LTS0175646
• wikiData: Q105152695