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10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 cfe627ce-dfc0-43b8-a3b5-7b11e3758736
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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)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)O)O
InChI InChI=1S/C40H64O12/c1-20-28(43)30(45)31(46)33(50-20)52-32-29(44)24(42)18-49-34(32)51-27-11-13-38(5)25-8-7-21-22(37(25,4)12-10-26(38)39(27,6)19-41)9-14-40(35(47)48)16-15-36(2,3)17-23(21)40/h7,20,22-34,41-46H,8-19H2,1-6H3,(H,47,48)
InChI Key CHJQTNXEPROGGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O12
Molecular Weight 736.90 g/mol
Exact Mass 736.43977747 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 - 0.8788 87.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8712 87.12%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5522 55.22%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate - 0.5513 55.13%
CYP3A4 substrate + 0.7134 71.34%
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 + 0.6041 60.41%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6968 69.68%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8351 83.51%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7261 72.61%
Androgen receptor binding + 0.6603 66.03%
Thyroid receptor binding - 0.6255 62.55%
Glucocorticoid receptor binding + 0.6067 60.67%
Aromatase binding + 0.6584 65.84%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.7601 76.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5950 59.50%
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
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.60% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.05% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.90% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.73% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.55% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.02% 91.07%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.17% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.32% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.77% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%

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 162881976
LOTUS LTS0039643
wikiData Q104958892