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(4S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 cac37b18-cc84-44bf-96fd-c9184c9d71f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7O)(C)C)C(=O)O)C)C)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(C[C@@H]7O)(C)C)C(=O)O)C)C)C)O)O)O)O)O
InChI InChI=1S/C41H66O13/c1-20-28(45)30(47)31(48)33(52-20)54-32-29(46)23(43)18-51-34(32)53-27-11-12-37(4)24(38(27,5)19-42)10-13-40(7)25(37)9-8-21-22-16-36(2,3)17-26(44)41(22,35(49)50)15-14-39(21,40)6/h8,20,22-34,42-48H,9-19H2,1-7H3,(H,49,50)/t20-,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChI Key JHZKQZYCSLXYKA-WCUALZJGSA-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 3.00
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 - 0.8816 88.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8758 87.58%
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 - 0.4750 47.50%
P-glycoprotein inhibitior + 0.7610 76.10%
P-glycoprotein substrate - 0.5167 51.67%
CYP3A4 substrate + 0.7213 72.13%
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 + 0.6869 68.69%
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 - 0.9142 91.42%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6887 68.87%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7260 72.60%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7287 72.87%
Androgen receptor binding + 0.7309 73.09%
Thyroid receptor binding - 0.6147 61.47%
Glucocorticoid receptor binding + 0.6381 63.81%
Aromatase binding + 0.6596 65.96%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.7606 76.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5650 56.50%
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 97.56% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.36% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.72% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.36% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL5028 O14672 ADAM10 84.93% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.68% 93.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.58% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.27% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.13% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.28% 94.33%
CHEMBL2581 P07339 Cathepsin D 81.67% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.04% 92.78%

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.
Kalopanax septemlobus

Cross-Links

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PubChem 101833927
LOTUS LTS0104340
wikiData Q105128838