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(4-Acetyloxy-3,10,16-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-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 3a882bac-96e7-47a4-9ba1-8fe3f024267b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids
IUPAC Name (4-acetyloxy-3,10,16-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C(C3C4C56C1C3(CC2=C)CC7(C5C(CN47)(C(C(C6)O)OC(=O)C)C)O)O
SMILES (Isomeric) CCC(C)C(=O)OC1C2C(C3C4C56C1C3(CC2=C)CC7(C5C(CN47)(C(C(C6)O)OC(=O)C)C)O)O
InChI InChI=1S/C27H37NO7/c1-6-11(2)22(32)35-18-15-12(3)7-25-9-27(33)23-24(5)10-28(27)20(16(25)17(15)31)26(23,19(18)25)8-14(30)21(24)34-13(4)29/h11,14-21,23,30-31,33H,3,6-10H2,1-2,4-5H3
InChI Key CGKMDBDJHVPZIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H37NO7
Molecular Weight 487.60 g/mol
Exact Mass 487.25700252 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 8
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 (4-Acetyloxy-3,10,16-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-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 + 0.9396 93.96%
Caco-2 - 0.7447 74.47%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4968 49.68%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8600 86.00%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7196 71.96%
P-glycoprotein inhibitior - 0.5550 55.50%
P-glycoprotein substrate + 0.6238 62.38%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.8911 89.11%
CYP2C9 inhibition - 0.8569 85.69%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.8806 88.06%
CYP2C8 inhibition - 0.6107 61.07%
CYP inhibitory promiscuity - 0.7724 77.24%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4477 44.77%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9282 92.82%
Skin irritation - 0.7283 72.83%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5897 58.97%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4555 45.55%
Acute Oral Toxicity (c) III 0.4989 49.89%
Estrogen receptor binding + 0.7605 76.05%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding - 0.5333 53.33%
Glucocorticoid receptor binding + 0.5748 57.48%
Aromatase binding + 0.6808 68.08%
PPAR gamma + 0.6259 62.59%
Honey bee toxicity - 0.7689 76.89%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9691 96.91%

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 99.20% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.68% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.60% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.61% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.76% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.28% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.19% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.26% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.24% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.50% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.42% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.10% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.52% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.28% 94.33%
CHEMBL204 P00734 Thrombin 83.17% 96.01%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.50% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.48% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.43% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.26% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.23% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.05% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.86% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%

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.
Delphinium geyeri

Cross-Links

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PubChem 73657595
LOTUS LTS0197941
wikiData Q104957783