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[(1S,2S,3R,4S,8S,10S,11S,12R,15S)-4-(acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-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 4aca564d-400a-4d9f-a7a5-53fba7232cdf
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1S,2S,3R,4S,8S,10S,11S,12R,15S)-4-(acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(OC(O5)(C)C)COC(=O)C)O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2[C@@]3(C[C@@H]1O)[C@H]([C@H]4[C@]([C@]2(C(=O)OC3(C)C)O)([C@H](C[C@H]5[C@@]4(OC(O5)(C)C)COC(=O)C)O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C32H40O11/c1-16-19(34)14-30-22(16)32(38,26(37)42-27(30,3)4)29(7)20(35)13-21-31(15-39-17(2)33,43-28(5,6)41-21)23(29)24(30)40-25(36)18-11-9-8-10-12-18/h8-12,19-21,23-24,34-35,38H,13-15H2,1-7H3/t19-,20-,21-,23-,24-,29+,30-,31-,32-/m0/s1
InChI Key NVQDAKYYFJQNGU-GVMCBDGDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O11
Molecular Weight 600.70 g/mol
Exact Mass 600.25706209 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,8S,10S,11S,12R,15S)-4-(acetyloxymethyl)-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.01,13.03,11.04,8]nonadec-13-en-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 + 0.9459 94.59%
Caco-2 - 0.7775 77.75%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8057 80.57%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8418 84.18%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.6568 65.68%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.5692 56.92%
CYP2C9 inhibition - 0.8201 82.01%
CYP2C19 inhibition - 0.8815 88.15%
CYP2D6 inhibition - 0.8830 88.30%
CYP1A2 inhibition - 0.8260 82.60%
CYP2C8 inhibition + 0.7728 77.28%
CYP inhibitory promiscuity - 0.6559 65.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4853 48.53%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.5850 58.50%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7074 70.74%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8074 80.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5903 59.03%
Acute Oral Toxicity (c) I 0.4659 46.59%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.6737 67.37%
Aromatase binding + 0.7231 72.31%
PPAR gamma + 0.6822 68.22%
Honey bee toxicity - 0.8036 80.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9825 98.25%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.07% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 98.10% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.62% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.93% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.34% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.24% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.44% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.34% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.85% 95.50%
CHEMBL5028 O14672 ADAM10 85.77% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 85.69% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 85.02% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.00% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.57% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.50% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.78% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.62% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.59% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.43% 89.00%

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.
Taxus sumatrana

Cross-Links

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PubChem 162906030
LOTUS LTS0097546
wikiData Q105186368