(2,8,15-Triacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: 3b08951d-e7ee-4a07-bbcc-ef2016f56940
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2,8,15-triacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C28H40O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(34)25(38-16(5)32)28(22,11-17)24(12)37-15(4)31/h17-25,33-34H,1,9-11H2,2-8H3
• InChI Key: YICDWQDQLOLNFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₁₀
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.26214747 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	-	0.7466	74.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6967	69.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.8350	83.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5643	56.43%
P-glycoprotein inhibitior	+	0.6669	66.69%
P-glycoprotein substrate	-	0.5836	58.36%
CYP3A4 substrate	+	0.6611	66.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.7792	77.92%
CYP2C9 inhibition	-	0.8476	84.76%
CYP2C19 inhibition	-	0.7946	79.46%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	+	0.4786	47.86%
CYP inhibitory promiscuity	-	0.9085	90.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5998	59.98%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8941	89.41%
Skin irritation	+	0.5052	50.52%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6217	62.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6751	67.51%
Acute Oral Toxicity (c)	I	0.4788	47.88%
Estrogen receptor binding	+	0.7662	76.62%
Androgen receptor binding	+	0.6216	62.16%
Thyroid receptor binding	+	0.5135	51.35%
Glucocorticoid receptor binding	+	0.6774	67.74%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	+	0.7465	74.65%
Honey bee toxicity	-	0.5904	59.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.44%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.01%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.76%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.87%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.19%	95.38%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 74337033
• LOTUS: LTS0245002
• wikiData: Q105348748