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(4,10,19-Triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate

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 23c95e5b-a687-429f-830a-40bedb7bd950
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name (4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC23C4C5CC67C2C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)OC(=O)C)C(=C)C7)OC(=O)C
SMILES (Isomeric) CCC(C)C(=O)OC1CC23C4C5CC67C2C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)OC(=O)C)C(=C)C7)OC(=O)C
InChI InChI=1S/C31H41NO9/c1-8-13(2)26(36)41-19-11-30-22-18-10-29-9-14(3)20(21(23(29)30)38-15(4)33)25(40-17(6)35)31(29,37)27(30)32(18)12-28(22,7)24(19)39-16(5)34/h13,18-25,27,37H,3,8-12H2,1-2,4-7H3
InChI Key RKYOEZWPNIZUAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H41NO9
Molecular Weight 571.70 g/mol
Exact Mass 571.27813189 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4,10,19-Triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8929 89.29%
Caco-2 - 0.7703 77.03%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5698 56.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7598 75.98%
P-glycoprotein inhibitior + 0.6765 67.65%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7449 74.49%
CYP3A4 inhibition - 0.8749 87.49%
CYP2C9 inhibition - 0.8527 85.27%
CYP2C19 inhibition - 0.8712 87.12%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.8788 87.88%
CYP2C8 inhibition - 0.5974 59.74%
CYP inhibitory promiscuity - 0.7167 71.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4710 47.10%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5792 57.92%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5225 52.25%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4530 45.30%
Acute Oral Toxicity (c) III 0.5971 59.71%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding - 0.5088 50.88%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.7367 73.67%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9730 97.30%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.00% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.75% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.52% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.84% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.67% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.37% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.62% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.48% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.23% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.79% 93.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.05% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.61% 96.47%
CHEMBL4208 P20618 Proteasome component C5 81.42% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.40% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.18% 97.14%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.06% 99.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.88% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.20% 97.09%

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 162848145
LOTUS LTS0227973
wikiData Q105239645