6,28-Dihydroxy-10,10,24,24-tetramethyl-1,16-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.020,30.023,28]dotriaconta-3,14,16,20(30)-tetraene-31,32-dione

Details

• Internal ID: 91408068-762a-4d63-a7e2-7c94042aa264
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6,28-dihydroxy-10,10,24,24-tetramethyl-1,16-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.020,30.023,28]dotriaconta-3,14,16,20(30)-tetraene-31,32-dione
• SMILES (Canonical): CC(C)C1=C2C(=C3CC4(CCCC(C4CCC3=C1)(C)C)O)OC5(C(O2)C6=C(CC7(CCCC(C7CC6)(C)C)O)C(=O)C5=O)C(C)C
• SMILES (Isomeric): CC(C)C1=C2C(=C3CC4(CCCC(C4CCC3=C1)(C)C)O)OC5(C(O2)C6=C(CC7(CCCC(C7CC6)(C)C)O)C(=O)C5=O)C(C)C
• InChI: InChI=1S/C40H56O6/c1-22(2)26-19-24-11-13-29-36(5,6)15-9-17-38(29,43)20-27(24)33-32(26)45-35-25-12-14-30-37(7,8)16-10-18-39(30,44)21-28(25)31(41)34(42)40(35,46-33)23(3)4/h19,22-23,29-30,35,43-44H,9-18,20-21H2,1-8H3
• InChI Key: AMKXPXHJZCUIOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₆
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.40768950 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.58
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	-	0.7458	74.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7461	74.61%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.8461	84.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6635	66.35%
BSEP inhibitior	+	0.9856	98.56%
P-glycoprotein inhibitior	+	0.7772	77.72%
P-glycoprotein substrate	-	0.5959	59.59%
CYP3A4 substrate	+	0.6795	67.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8202	82.02%
CYP3A4 inhibition	-	0.7114	71.14%
CYP2C9 inhibition	-	0.6902	69.02%
CYP2C19 inhibition	-	0.6676	66.76%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.5619	56.19%
CYP2C8 inhibition	+	0.5799	57.99%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3620	36.20%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.7852	78.52%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7144	71.44%
Acute Oral Toxicity (c)	III	0.3769	37.69%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7409	74.09%
Thyroid receptor binding	+	0.5347	53.47%
Glucocorticoid receptor binding	+	0.8079	80.79%
Aromatase binding	+	0.6995	69.95%
PPAR gamma	+	0.6867	68.67%
Honey bee toxicity	-	0.7344	73.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.91%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.75%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.97%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.07%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.95%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.52%	93.04%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.71%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.82%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.49%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.96%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.99%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.51%	99.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.58%	90.71%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.32%	94.05%
CHEMBL4444	P04070	Vitamin K-dependent protein C	84.09%	93.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.85%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.31%	80.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.72%	97.88%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%

Plants that contains it

• Torreya grandis

Cross-Links

• PubChem: 73194164
• LOTUS: LTS0258307
• wikiData: Q104914705