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[(1S,3R,4S,5R,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,9-diacetyloxy-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-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 7c53f9a1-9874-441d-b557-53b6ac3355f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name [(1S,3R,4S,5R,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,9-diacetyloxy-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H39NO8/c1-7-12(2)24(35)37-17-10-28-20-16-9-27-8-13(3)18(19(33)21(27)28)22(34)29(27,38-15(5)32)25(28)30(16)11-26(20,6)23(17)36-14(4)31/h12,16-23,25,33-34H,3,7-11H2,1-2,4-6H3/t12-,16+,17-,18-,19-,20-,21-,22-,23-,25+,26+,27-,28+,29+/m1/s1
InChI Key QATQZHZBTQBUFQ-RKRAFXPPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H39NO8
Molecular Weight 529.60 g/mol
Exact Mass 529.26756720 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,4S,5R,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,9-diacetyloxy-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-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 + 0.6831 68.31%
Caco-2 - 0.7358 73.58%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5102 51.02%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8333 83.33%
P-glycoprotein inhibitior - 0.4423 44.23%
P-glycoprotein substrate + 0.5925 59.25%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7118 71.18%
CYP3A4 inhibition - 0.9457 94.57%
CYP2C9 inhibition - 0.8645 86.45%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9025 90.25%
CYP1A2 inhibition - 0.8857 88.57%
CYP2C8 inhibition + 0.4935 49.35%
CYP inhibitory promiscuity - 0.6906 69.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4421 44.21%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7227 72.27%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5966 59.66%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5948 59.48%
Acute Oral Toxicity (c) III 0.5245 52.45%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding + 0.5258 52.58%
Glucocorticoid receptor binding + 0.6835 68.35%
Aromatase binding + 0.7376 73.76%
PPAR gamma + 0.6501 65.01%
Honey bee toxicity - 0.7558 75.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9637 96.37%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.97% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.72% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.58% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.60% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.89% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.71% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.45% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.45% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.31% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.87% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.07% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.08% 82.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.95% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.84% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.35% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.08% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.33% 97.29%
CHEMBL5028 O14672 ADAM10 80.24% 97.50%

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 163105626
LOTUS LTS0112781
wikiData Q105217599