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[(1R,2R,4R,5R,6R,7S,9R,10R,11S,12S,13R,14R,15R,22R,23R,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-propan-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-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 1c0b915e-4b07-417a-a3e7-9ac7968ccf42
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2R,4R,5R,6R,7S,9R,10R,11S,12S,13R,14R,15R,22R,23R,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-propan-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,23-25,28-35,38,44-45,48-49H,5-6,9,14-15,20-22H2,1-4H3/t24-,25-,28-,29-,30-,31+,32+,33+,34-,35+,38+,39-,40+,41-,42-,43-/m1/s1
InChI Key GAOJDOBUGPSWBF-DVKFQEHSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54O12
Molecular Weight 762.90 g/mol
Exact Mass 762.36152715 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4R,5R,6R,7S,9R,10R,11S,12S,13R,14R,15R,22R,23R,25S)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-propan-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-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 + 0.7976 79.76%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7412 74.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9041 90.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.7184 71.84%
P-glycoprotein substrate + 0.6621 66.21%
CYP3A4 substrate + 0.7043 70.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8250 82.50%
CYP3A4 inhibition + 0.5763 57.63%
CYP2C9 inhibition - 0.7253 72.53%
CYP2C19 inhibition - 0.8078 80.78%
CYP2D6 inhibition - 0.9247 92.47%
CYP1A2 inhibition - 0.8276 82.76%
CYP2C8 inhibition + 0.7561 75.61%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6280 62.80%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7242 72.42%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7328 73.28%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5985 59.85%
skin sensitisation - 0.8867 88.67%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6721 67.21%
Acute Oral Toxicity (c) I 0.3676 36.76%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.6727 67.27%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9876 98.76%

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
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.33% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL2535 P11166 Glucose transporter 93.68% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.60% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.91% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.48% 94.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.40% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.37% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.94% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.45% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.63% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.45% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.79% 99.23%
CHEMBL5028 O14672 ADAM10 83.65% 97.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.33% 90.24%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.13% 87.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.62% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.55% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.97% 92.62%

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.
There are no matching plants.

Cross-Links

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PubChem 162946932
LOTUS LTS0192449
wikiData Q105005520