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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

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 d80acae3-c66d-4155-9ebf-06f597b8700b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O13/c1-20(2)11-10-14-42(9,51)29-23(45)18-41(8)28(29)22(44)17-26-39(6)15-13-27(38(4,5)25(39)12-16-40(26,41)7)54-37-35(33(49)31(47)24(19-43)53-37)55-36-34(50)32(48)30(46)21(3)52-36/h11,21,23-37,43,45-51H,10,12-19H2,1-9H3
InChI Key LCFYKMVVAVGCEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8407 84.07%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8218 82.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7950 79.50%
OATP1B3 inhibitior - 0.2258 22.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.6950 69.50%
P-glycoprotein inhibitior + 0.7906 79.06%
P-glycoprotein substrate - 0.6540 65.40%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.9124 91.24%
CYP2C9 inhibition - 0.8298 82.98%
CYP2C19 inhibition - 0.9228 92.28%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition + 0.6317 63.17%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9114 91.14%
Skin irritation + 0.5200 52.00%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.6923 69.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7609 76.09%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7295 72.95%
skin sensitisation - 0.9040 90.40%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7579 75.79%
Acute Oral Toxicity (c) I 0.4352 43.52%
Estrogen receptor binding + 0.7677 76.77%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding - 0.5786 57.86%
Glucocorticoid receptor binding + 0.6881 68.81%
Aromatase binding + 0.6939 69.39%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.5875 58.75%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9532 95.32%

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 98.89% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.21% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.08% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.47% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.27% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.59% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.83% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.76% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.73% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.13% 91.24%
CHEMBL1977 P11473 Vitamin D receptor 85.35% 99.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.59% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 84.30% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 83.96% 95.92%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.15% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.02% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.64% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.68% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 81.33% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.91% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 80.31% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.14% 95.71%

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.
Polyscias fulva

Cross-Links

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PubChem 73809349
LOTUS LTS0220981
wikiData Q105149808