dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R,44S)-24-hydroxy-44-methoxy-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	cabd68ba-a298-4735-be13-e425814f1cf6
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,44S)-24-hydroxy-44-methoxy-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=C2C(CC3C(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)OC
SMILES (Isomeric)	CC1=C2[C@H](C[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)OC
InChI	InChI=1S/C61H84O9/c1-35-46-38(55(7)25-29-59(11)44-34-53(5,49(64)68-15)21-19-51(44,3)23-27-57(59,9)42(55)32-39(46)66-13)30-40-47(35)70-60(12)36-16-17-41-54(6,37(36)31-45(62)61(60,65)69-40)24-28-58(10)43-33-52(4,48(63)67-14)20-18-50(43,2)22-26-56(41,58)8/h16-17,30-31,39,42-44,65H,18-29,32-34H2,1-15H3/t39-,42-,43+,44+,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60-,61+/m0/s1
InChI Key	FYCWVDRRYFLYBN-ZJBBWQQLSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₁H₈₄O₉
Molecular Weight	961.30 g/mol
Exact Mass	960.61153425 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	13.00
Atomic LogP (AlogP)	12.73
H-Bond Acceptor	9
H-Bond Donor	1
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	+	0.9826	98.26%
Caco-2	-	0.8434	84.34%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7910	79.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.8883	88.83%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9934	99.34%
P-glycoprotein inhibitior	+	0.7616	76.16%
P-glycoprotein substrate	+	0.6769	67.69%
CYP3A4 substrate	+	0.7401	74.01%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.7928	79.28%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.8598	85.98%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.5432	54.32%
CYP2C8 inhibition	+	0.8158	81.58%
CYP inhibitory promiscuity	-	0.9274	92.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5859	58.59%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.6496	64.96%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6455	64.55%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6922	69.22%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5802	58.02%
Acute Oral Toxicity (c)	IV	0.2975	29.75%
Estrogen receptor binding	+	0.7032	70.32%
Androgen receptor binding	+	0.7838	78.38%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	+	0.7806	78.06%
Aromatase binding	+	0.6583	65.83%
PPAR gamma	+	0.7918	79.18%
Honey bee toxicity	-	0.6672	66.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	99.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.82%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.29%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.80%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.83%	92.94%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.85%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.66%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.07%	94.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.05%	82.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.87%	82.69%
CHEMBL4208	P20618	Proteasome component C5	83.31%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.22%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.35%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	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.