3,13,15,25,35,37-Hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

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	ea16618a-77eb-479c-855e-76af705f4716
Taxonomy	Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name	3,13,15,25,35,37-hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical)	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
SMILES (Isomeric)	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
InChI	InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3
InChI Key	RJVBVECTCMRNFG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇₈H₁₃₂O₂₀
Molecular Weight	1389.90 g/mol
Exact Mass	1388.93119660 g/mol
Topological Polar Surface Area (TPSA)	288.00 Å²
XlogP	10.50
Atomic LogP (AlogP)	10.11
H-Bond Acceptor	20
H-Bond Donor	8
Rotatable Bonds	16

Synonyms

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95927-67-6

CID 6436221

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	+	0.7975	79.75%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.7312	73.12%
OATP1B1 inhibitior	+	0.8385	83.85%
OATP1B3 inhibitior	+	0.8892	88.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9762	97.62%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.6999	69.99%
CYP3A4 substrate	+	0.7040	70.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.6493	64.93%
CYP2C9 inhibition	-	0.9144	91.44%
CYP2C19 inhibition	-	0.8806	88.06%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9003	90.03%
CYP2C8 inhibition	+	0.5563	55.63%
CYP inhibitory promiscuity	-	0.9365	93.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.6471	64.71%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6283	62.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.7820	78.20%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6142	61.42%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6791	67.91%
Acute Oral Toxicity (c)	I	0.3158	31.58%
Estrogen receptor binding	+	0.7749	77.49%
Androgen receptor binding	+	0.7097	70.97%
Thyroid receptor binding	+	0.6773	67.73%
Glucocorticoid receptor binding	+	0.8025	80.25%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.8201	82.01%
Honey bee toxicity	-	0.7418	74.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9575	95.75%

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
CHEMBL3401	O75469	Pregnane X receptor	94.46%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.79%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.31%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.29%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.08%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	80.00%	97.79%

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.