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[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate

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 a6d05211-b47a-4548-8be7-174b74e7f7ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1OC(=O)C6=CC=CC=C6)OC(=O)C=CC7=CC=CC=C7)C=O)O)C)C)(C)C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5(C4CC([C@H]([C@@H]5OC(=O)/C=C\C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)(C)C)C=O)O)C)C)(C)C)O
InChI InChI=1S/C46H58O7/c1-41(2)26-32-31-19-20-34-43(5)24-23-35(48)42(3,4)33(43)22-25-44(34,6)45(31,7)27-36(49)46(32,28-47)39(38(41)53-40(51)30-16-12-9-13-17-30)52-37(50)21-18-29-14-10-8-11-15-29/h8-19,21,28,32-36,38-39,48-49H,20,22-27H2,1-7H3/b21-18-/t32?,33?,34?,35-,36+,38-,39-,43-,44+,45+,46-/m0/s1
InChI Key TVCRERGFRIZKBQ-HGUXLZMJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H58O7
Molecular Weight 722.90 g/mol
Exact Mass 722.41825418 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.39
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8533 85.33%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior - 0.4113 41.13%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8006 80.06%
P-glycoprotein substrate - 0.5237 52.37%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.6213 62.13%
CYP2C9 inhibition - 0.7229 72.29%
CYP2C19 inhibition - 0.7176 71.76%
CYP2D6 inhibition - 0.9327 93.27%
CYP1A2 inhibition - 0.5805 58.05%
CYP2C8 inhibition + 0.8218 82.18%
CYP inhibitory promiscuity - 0.9274 92.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.6341 63.41%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8539 85.39%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5944 59.44%
skin sensitisation - 0.7584 75.84%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8664 86.64%
Acute Oral Toxicity (c) I 0.5290 52.90%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.6677 66.77%
Glucocorticoid receptor binding + 0.8242 82.42%
Aromatase binding + 0.6233 62.33%
PPAR gamma + 0.7824 78.24%
Honey bee toxicity - 0.7522 75.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.19% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.32% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.14% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.51% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 95.38% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.00% 94.08%
CHEMBL2581 P07339 Cathepsin D 92.43% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.15% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.87% 94.23%
CHEMBL5028 O14672 ADAM10 88.59% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.29% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.20% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.38% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.20% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.69% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.61% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.13% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 80.86% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.65% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.61% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.25% 85.31%

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.
Maesa balansae

Cross-Links

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PubChem 44388628
LOTUS LTS0182304
wikiData Q105265185