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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Table of Contents

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 f321e2cb-306f-4eac-9426-5025ddfd6bec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O
InChI InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-38(62)36(60)33(57)27(19-53)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-43-39(63)41(26(55)21-66-43)71-46-40(64)42(34(58)28(20-54)69-46)72-44-37(61)35(59)32(56)23(2)67-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3
InChI Key SWZFPXFMAXBIQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O21
Molecular Weight 1043.20 g/mol
Exact Mass 1042.53485962 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.84
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7709 77.09%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7060 70.60%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8135 81.35%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate - 0.5323 53.23%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7563 75.63%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7811 78.11%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9533 95.33%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding + 0.5589 55.89%
Glucocorticoid receptor binding + 0.7434 74.34%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.8067 80.67%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9697 96.97%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.82% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.31% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 89.09% 98.10%
CHEMBL233 P35372 Mu opioid receptor 87.52% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.46% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL5028 O14672 ADAM10 85.21% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.77% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.34% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.26% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.85% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%

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.
Guaiacum officinale

Cross-Links

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PubChem 14263504
LOTUS LTS0173572
wikiData Q105262990