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[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-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 b6e9c3c5-a25b-4c77-ba6d-a6c5eed72dab
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
SMILES (Canonical) CC1=CC(C(C(=C)C2C(CC1)C(=COC2OC(=O)C)C(C(C=C(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
SMILES (Isomeric) C/C/1=C\[C@H]([C@H](C(=C)[C@H]2[C@H](CC1)C(=CO[C@H]2OC(=O)C)[C@@H]([C@@H](C=C(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI InChI=1S/C40H44O11/c1-23(2)20-33(47-26(5)41)37(48-27(6)42)32-22-46-40(49-28(7)43)35-25(4)36(51-39(45)30-16-12-9-13-17-30)34(21-24(3)18-19-31(32)35)50-38(44)29-14-10-8-11-15-29/h8-17,20-22,31,33-37,40H,4,18-19H2,1-3,5-7H3/b24-21+/t31-,33-,34-,35+,36+,37+,40+/m1/s1
InChI Key FHFJNWLHWGMQCN-QILRDCPRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H44O11
Molecular Weight 700.80 g/mol
Exact Mass 700.28836222 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-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 + 0.9807 98.07%
Caco-2 - 0.8111 81.11%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6212 62.12%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.8840 88.40%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9956 99.56%
P-glycoprotein inhibitior + 0.9217 92.17%
P-glycoprotein substrate + 0.5077 50.77%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.8637 86.37%
CYP3A4 inhibition + 0.6429 64.29%
CYP2C9 inhibition - 0.7279 72.79%
CYP2C19 inhibition - 0.5345 53.45%
CYP2D6 inhibition - 0.8426 84.26%
CYP1A2 inhibition + 0.7039 70.39%
CYP2C8 inhibition + 0.7854 78.54%
CYP inhibitory promiscuity - 0.6230 62.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6356 63.56%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8901 89.01%
Skin irritation - 0.7021 70.21%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7375 73.75%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5259 52.59%
skin sensitisation - 0.7123 71.23%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5756 57.56%
Estrogen receptor binding + 0.7497 74.97%
Androgen receptor binding + 0.6995 69.95%
Thyroid receptor binding + 0.6433 64.33%
Glucocorticoid receptor binding + 0.8171 81.71%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7291 72.91%
Honey bee toxicity - 0.7580 75.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL2581 P07339 Cathepsin D 94.78% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.25% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.07% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.39% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.07% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.87% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.73% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.98% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL5028 O14672 ADAM10 85.28% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.44% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.62% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.04% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.33% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11650561
LOTUS LTS0239670
wikiData Q104995228