(11S)-11-[(4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl)oxy]-8,8-dimethyl-4-propan-2-yl-10,11-dihydro-9H-benzo[i][2]benzoxepine-1,3-dione

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	10e9f903-bdf8-4c62-b375-f33fbece8e52
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name	(11S)-11-[(4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl)oxy]-8,8-dimethyl-4-propan-2-yl-10,11-dihydro-9H-benzo[i][2]benzoxepine-1,3-dione
SMILES (Canonical)	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3OC4=C(C=C5C=CC6=C(C5=C4O)C(=O)CCC6(C)C)C(C)C)(C)C)C(=O)OC1=O
SMILES (Isomeric)	CC(C)C1=CC2=C(C3=C(C=C2)C(CC[C@@H]3OC4=C(C=C5C=CC6=C(C5=C4O)C(=O)CCC6(C)C)C(C)C)(C)C)C(=O)OC1=O
InChI	InChI=1S/C38H42O6/c1-19(2)23-17-21-9-11-25-31(27(39)13-15-37(25,5)6)29(21)33(40)34(23)43-28-14-16-38(7,8)26-12-10-22-18-24(20(3)4)35(41)44-36(42)30(22)32(26)28/h9-12,17-20,28,40H,13-16H2,1-8H3/t28-/m0/s1
InChI Key	ASBQJEOWXFNWMP-NDEPHWFRSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₈H₄₂O₆
Molecular Weight	594.70 g/mol
Exact Mass	594.29813906 g/mol
Topological Polar Surface Area (TPSA)	89.90 Å²
XlogP	9.00
Atomic LogP (AlogP)	8.70
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	-	0.7906	79.06%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7247	72.47%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8111	81.11%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.8603	86.03%
P-glycoprotein substrate	-	0.5798	57.98%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	+	0.8192	81.92%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	-	0.8487	84.87%
CYP2C9 inhibition	-	0.7984	79.84%
CYP2C19 inhibition	-	0.8912	89.12%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.5329	53.29%
CYP2C8 inhibition	+	0.6801	68.01%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8912	89.12%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4234	42.34%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6009	60.09%
skin sensitisation	-	0.8573	85.73%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8834	88.34%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.8187	81.87%
Androgen receptor binding	+	0.8318	83.18%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.8850	88.50%
Aromatase binding	+	0.6945	69.45%
PPAR gamma	+	0.6756	67.56%
Honey bee toxicity	-	0.7371	73.71%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.11%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.05%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.50%	85.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.41%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.90%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.01%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.98%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.73%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.01%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.99%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.70%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.26%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.87%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.69%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.34%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.75%	95.71%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calycanthus chinensis