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10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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 87a7ba6b-3fe1-46d6-821d-ab1ec8deaa91
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
InChI InChI=1S/C45H72O16/c1-21-30(49)35(60-37-33(52)31(50)25(47)18-56-37)34(53)38(58-21)61-36-32(51)26(48)19-57-39(36)59-29-11-13-43(5)27-8-7-22-23(42(27,4)12-10-28(43)44(29,6)20-46)9-14-45(40(54)55)16-15-41(2,3)17-24(22)45/h7,21,23-39,46-53H,8-20H2,1-6H3,(H,54,55)
InChI Key OHCNWJRKKVGLCT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O16
Molecular Weight 869.00 g/mol
Exact Mass 868.48203620 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8786 87.86%
OATP1B1 inhibitior + 0.8388 83.88%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7877 78.77%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate - 0.5069 50.69%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6260 62.60%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7253 72.53%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7476 74.76%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7499 74.99%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.6884 68.84%
Thyroid receptor binding - 0.5992 59.92%
Glucocorticoid receptor binding + 0.6848 68.48%
Aromatase binding + 0.6743 67.43%
PPAR gamma + 0.7745 77.45%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9411 94.11%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.58% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.04% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.71% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.90% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.22% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.47% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.49% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 83.80% 95.93%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.09% 91.83%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.61% 90.71%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.51% 92.78%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.31% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.73% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.77% 97.25%

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.
Lecaniodiscus cupanioides

Cross-Links

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PubChem 162905047
LOTUS LTS0211438
wikiData Q105192007