2,13-Dihydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one

Details

• Internal ID: 79b761b7-a5aa-419d-8ed5-0a7cb8f8942a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,13-dihydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one
• SMILES (Canonical): CC(CC(=O)CC(C)(C)O)C1C(=O)C(C2(C1(CC=C3C2CCC4C(C3O)CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)O
• SMILES (Isomeric): CC(CC(=O)CC(C)(C)O)C1C(=O)C(C2(C1(CC=C3C2CCC4C(C3O)CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)O
• InChI: InChI=1S/C35H56O10/c1-17(14-18(36)15-32(2,3)43)25-28(40)30(42)35(7)22-10-9-21-19(26(38)20(22)12-13-34(25,35)6)8-11-24(33(21,4)5)45-31-29(41)27(39)23(37)16-44-31/h12,17,19,21-27,29-31,37-39,41-43H,8-11,13-16H2,1-7H3
• InChI Key: XWNVQJSABXXZKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₁₀
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.38734798 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9059	90.59%
Caco-2	-	0.8450	84.50%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8512	85.12%
OATP2B1 inhibitior	-	0.7234	72.34%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.8848	88.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6850	68.50%
BSEP inhibitior	-	0.5613	56.13%
P-glycoprotein inhibitior	+	0.7103	71.03%
P-glycoprotein substrate	+	0.5660	56.60%
CYP3A4 substrate	+	0.7294	72.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8550	85.50%
CYP2C9 inhibition	-	0.6675	66.75%
CYP2C19 inhibition	-	0.8665	86.65%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8160	81.60%
CYP2C8 inhibition	+	0.5750	57.50%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6981	69.81%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9316	93.16%
Skin irritation	+	0.5172	51.72%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7320	73.20%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5158	51.58%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7767	77.67%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	+	0.7149	71.49%
Androgen receptor binding	+	0.7269	72.69%
Thyroid receptor binding	-	0.5550	55.50%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	+	0.6895	68.95%
PPAR gamma	+	0.6544	65.44%
Honey bee toxicity	-	0.7134	71.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.35%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.61%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.38%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.76%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.65%	85.14%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.36%	92.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.12%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.70%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.02%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.29%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.13%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	82.01%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.73%	86.92%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.33%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.26%	94.45%
CHEMBL5028	O14672	ADAM10	80.74%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.44%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.34%	95.71%

Plants that contains it

• Actaea podocarpa

Cross-Links

• PubChem: 162886394
• LOTUS: LTS0196892
• wikiData: Q105343640