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9-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 b120db15-e7f4-490d-aad6-23491d5e687c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 9-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O13/c1-20(2)21-9-14-41(36(49)50)16-15-39(5)22(28(21)41)7-8-26-37(3)12-11-27(38(4,19-43)25(37)10-13-40(26,39)6)54-34-32(47)30(45)24(18-51-34)53-35-33(48)31(46)29(44)23(17-42)52-35/h21-35,42-48H,1,7-19H2,2-6H3,(H,49,50)
InChI Key JCANRUGQLLZCME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 + 0.6500 65.00%
Caco-2 - 0.8787 87.87%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7713 77.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.8155 81.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior - 0.4616 46.16%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate - 0.5532 55.32%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9527 95.27%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.8980 89.80%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition + 0.7176 71.76%
CYP inhibitory promiscuity - 0.9276 92.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6833 68.33%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.5278 52.78%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7763 77.63%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7309 73.09%
skin sensitisation - 0.9142 91.42%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6391 63.91%
Acute Oral Toxicity (c) I 0.4430 44.30%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding - 0.6522 65.22%
Glucocorticoid receptor binding + 0.5547 55.47%
Aromatase binding + 0.6796 67.96%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.6431 64.31%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9729 97.29%

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 90.82% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 90.59% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.48% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.86% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.22% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.74% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.51% 98.95%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 86.15% 91.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.90% 82.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.89% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.03% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.34% 95.50%
CHEMBL5028 O14672 ADAM10 84.01% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.79% 91.19%
CHEMBL204 P00734 Thrombin 83.62% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.63% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.60% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.39% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.53% 92.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.52% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.54% 100.00%
CHEMBL233 P35372 Mu opioid receptor 80.21% 97.93%

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.
Pulsatilla cernua

Cross-Links

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PubChem 73022796
LOTUS LTS0173923
wikiData Q105124685