PlantaeDB Logo
Login Sign-up

8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-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

Top
Internal ID b94261b2-5900-4053-93e1-a9b67147c716
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
SMILES (Canonical) CC(CCC1(CCC2(C(=C1)C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(OC(C6O)O)CO)O)C)C)O)C)C(=O)O)C(=O)C
SMILES (Isomeric) CC(CCC1(CCC2(C(=C1)C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(OC(C6O)O)CO)O)C)C)O)C)C(=O)O)C(=O)C
InChI InChI=1S/C41H66O14/c1-20(21(2)43)8-13-41(36(50)51)15-14-39(6)22(17-41)23(44)16-27-38(5)11-10-28(37(3,4)26(38)9-12-40(27,39)7)54-35-33(29(46)24(45)19-52-35)55-32-30(47)25(18-42)53-34(49)31(32)48/h17,20,23-35,42,44-49H,8-16,18-19H2,1-7H3,(H,50,51)
InChI Key KNLRZNIMDCZDFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H66O14
Molecular Weight 783.00 g/mol
Exact Mass 782.44525677 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7651 76.51%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7350 73.50%
P-glycoprotein inhibitior + 0.7667 76.67%
P-glycoprotein substrate + 0.5765 57.65%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6333 63.33%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6448 64.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7138 71.38%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7658 76.58%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8232 82.32%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.7453 74.53%
Thyroid receptor binding - 0.6286 62.86%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.6927 69.27%
PPAR gamma + 0.7454 74.54%
Honey bee toxicity - 0.7170 71.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6552 65.52%
Fish aquatic toxicity + 0.9585 95.85%

Targets

Top

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.70% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.21% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.98% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.29% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.23% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.83% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.78% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL5028 O14672 ADAM10 84.37% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.41% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.51% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 81.44% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.97% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 80.86% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.70% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.66% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.62% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.43% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.15% 95.50%

Plants that contains it

Top
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.
Ilex crenata

Cross-Links

Top
PubChem 163017989
LOTUS LTS0197940
wikiData Q105143462