[(1S,2S,5S,7R,8S,10S,11R,15R)-7-acetyloxy-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	cb2a1ae9-9ba7-4b1f-ba8d-ed86e383eff2
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	[(1S,2S,5S,7R,8S,10S,11R,15R)-7-acetyloxy-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
SMILES (Canonical)	CC(=O)OC1C2C(CCC(C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
SMILES (Isomeric)	CC(=O)O[C@H]1[C@H]2[C@@]3(COC1([C@]45[C@H]3CC[C@@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O
InChI	InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23-,24?/m0/s1
InChI Key	GLBRPJYMFLHADY-HPDGYRMISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₄O₇
Molecular Weight	434.50 g/mol
Exact Mass	434.23045342 g/mol
Topological Polar Surface Area (TPSA)	102.00 Å²
XlogP	1.90
Atomic LogP (AlogP)	2.34
H-Bond Acceptor	7
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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23811-50-9

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9640	96.40%
Caco-2	-	0.6678	66.78%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8163	81.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9076	90.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6715	67.15%
BSEP inhibitior	-	0.5490	54.90%
P-glycoprotein inhibitior	-	0.5312	53.12%
P-glycoprotein substrate	-	0.6461	64.61%
CYP3A4 substrate	+	0.6906	69.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.6432	64.32%
CYP2C19 inhibition	-	0.8121	81.21%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.7083	70.83%
CYP2C8 inhibition	+	0.4517	45.17%
CYP inhibitory promiscuity	-	0.9480	94.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6668	66.68%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8720	87.20%
Skin irritation	+	0.5290	52.90%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4769	47.69%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.8543	85.43%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5794	57.94%
Acute Oral Toxicity (c)	III	0.3591	35.91%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.6760	67.60%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	+	0.6094	60.94%
PPAR gamma	+	0.5329	53.29%
Honey bee toxicity	-	0.7765	77.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5505	55.05%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

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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	96.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.59%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.93%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.56%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.37%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.98%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.79%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.55%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.16%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.82%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.52%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.88%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.38%	91.24%
CHEMBL5028	O14672	ADAM10	80.00%	97.50%

Plants that contains it

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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.