[(1S,2S,5R,6S,7S,8S,10S,11R,15R)-10-acetyloxy-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl 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	66431fa4-5ea7-4d40-91bc-44862f938e0b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	[(1S,2S,5R,6S,7S,8S,10S,11R,15R)-10-acetyloxy-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
SMILES (Canonical)	CC(=O)OCC1(C2CCC3C(C2)(C1O)C4(C(C5C3(CO4)C(CCC5(C)C)O)OC(=O)C)O)O
SMILES (Isomeric)	CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1O)C4([C@H]([C@H]5[C@@]3(CO4)[C@@H](CCC5(C)C)O)OC(=O)C)O)O
InChI	InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19+,21-,22+,23-,24?/m1/s1
InChI Key	CMGWGNNIXJOCTA-PCKAXAMFSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₆O₉
Molecular Weight	468.50 g/mol
Exact Mass	468.23593272 g/mol
Topological Polar Surface Area (TPSA)	143.00 Å²
XlogP	0.20
Atomic LogP (AlogP)	0.51
H-Bond Acceptor	9
H-Bond Donor	4
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

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	+	0.6451	64.51%
Caco-2	-	0.7521	75.21%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7727	77.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7367	73.67%
P-glycoprotein inhibitior	-	0.6649	66.49%
P-glycoprotein substrate	-	0.5510	55.10%
CYP3A4 substrate	+	0.6876	68.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	+	0.5253	52.53%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7239	72.39%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.6782	67.82%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6437	64.37%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6676	66.76%
skin sensitisation	-	0.9245	92.45%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5726	57.26%
Acute Oral Toxicity (c)	I	0.4051	40.51%
Estrogen receptor binding	+	0.8109	81.09%
Androgen receptor binding	+	0.6576	65.76%
Thyroid receptor binding	+	0.5207	52.07%
Glucocorticoid receptor binding	+	0.8010	80.10%
Aromatase binding	+	0.7240	72.40%
PPAR gamma	-	0.4891	48.91%
Honey bee toxicity	-	0.7693	76.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9485	94.85%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.67%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.52%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.17%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.59%	97.28%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.98%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.08%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.27%	89.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.83%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.56%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.08%	92.62%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.56%	98.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.28%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.90%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.64%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%
CHEMBL204	P00734	Thrombin	80.50%	96.01%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.49%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	80.39%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

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.