(1,3a,9,10,11,13-Hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl) benzoate

Details

• Internal ID: c9baa0a1-71ba-4abf-9451-8d312c3da5e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: (1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl) benzoate
• InChI: InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3
• InChI Key: FNACLYUOYPRWGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈O₁₅
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.29932082 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 15
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	-	0.8339	83.39%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.5665	56.65%
OATP1B1 inhibitior	+	0.8701	87.01%
OATP1B3 inhibitior	+	0.8392	83.92%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.9286	92.86%
P-glycoprotein substrate	-	0.5499	54.99%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	+	0.6061	60.61%
CYP2C9 inhibition	-	0.7816	78.16%
CYP2C19 inhibition	-	0.7016	70.16%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.7414	74.14%
CYP2C8 inhibition	+	0.6659	66.59%
CYP inhibitory promiscuity	-	0.7691	76.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.4743	47.43%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.8917	89.17%
Skin irritation	-	0.6891	68.91%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6661	66.61%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	+	0.6225	62.25%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5584	55.84%
Acute Oral Toxicity (c)	III	0.4608	46.08%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	+	0.7413	74.13%
Thyroid receptor binding	+	0.6538	65.38%
Glucocorticoid receptor binding	+	0.7796	77.96%
Aromatase binding	+	0.6149	61.49%
PPAR gamma	+	0.7573	75.73%
Honey bee toxicity	-	0.7329	73.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.61%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.56%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.45%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.91%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	90.32%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL5028	O14672	ADAM10	86.73%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.17%	82.69%

Plants that contains it

• Euphorbia turczaninowii

Cross-Links

• PubChem: 85294480
• LOTUS: LTS0109275
• wikiData: Q104998179