dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,45-hexaene-14,35-dicarboxylate

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	afecf59e-04d6-471e-a027-3c6e3a187843
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,45-hexaene-14,35-dicarboxylate
SMILES (Canonical)	CC1=C2CCC3C(C2=CC4=C1OC5(C6=CC=C7C(C6=CC(=O)C5(O4)O)(CCC8(C7(CCC9(C8CC(CC9)(C)C(=O)OC)C)C)C)C)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric)	CC1=C2CC[C@H]3[C@](C2=CC4=C1O[C@]5(C6=CC=C7[C@](C6=CC(=O)[C@]5(O4)O)(CC[C@@]8([C@@]7(CC[C@@]9([C@H]8C[C@](CC9)(C)C(=O)OC)C)C)C)C)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C
InChI	InChI=1S/C60H82O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h16,18,31-32,41,43-44,64H,15,17,19-30,33-34H2,1-14H3/t41-,43+,44+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59-,60+/m0/s1
InChI Key	CZDJSGYCJMBBCA-VPIDKISOSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₆₀H₈₂O₈
Molecular Weight	931.30 g/mol
Exact Mass	930.60096957 g/mol
Topological Polar Surface Area (TPSA)	108.00 Å²
XlogP	13.70
Atomic LogP (AlogP)	12.59
H-Bond Acceptor	8
H-Bond Donor	1
Rotatable Bonds	2

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	+	0.9820	98.20%
Caco-2	-	0.8398	83.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7839	78.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9904	99.04%
P-glycoprotein inhibitior	+	0.7653	76.53%
P-glycoprotein substrate	+	0.6469	64.69%
CYP3A4 substrate	+	0.7421	74.21%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.7876	78.76%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.8079	80.79%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	+	0.5351	53.51%
CYP2C8 inhibition	+	0.8202	82.02%
CYP inhibitory promiscuity	-	0.8845	88.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5757	57.57%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.6560	65.60%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.5524	55.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6779	67.79%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6172	61.72%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6711	67.11%
Acute Oral Toxicity (c)	III	0.3494	34.94%
Estrogen receptor binding	+	0.7288	72.88%
Androgen receptor binding	+	0.7769	77.69%
Thyroid receptor binding	+	0.6502	65.02%
Glucocorticoid receptor binding	+	0.7745	77.45%
Aromatase binding	+	0.6538	65.38%
PPAR gamma	+	0.7717	77.17%
Honey bee toxicity	-	0.7038	70.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	99.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.34%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.84%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.18%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.31%	94.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.03%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.29%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.48%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.82%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.32%	96.43%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.65%	91.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.13%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.92%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.91%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	82.42%	91.49%
CHEMBL4208	P20618	Proteasome component C5	82.40%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.81%	89.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.64%	82.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.52%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%

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.