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[(6R,7S,13R)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-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 5c3351cd-9655-4e65-843d-9ef6cadd4634
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name [(6R,7S,13R)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
SMILES (Canonical) CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
SMILES (Isomeric) CC(=O)O[C@H]1C(C(C23C([C@]1(C)C=O)C4C(C56C2C(C([C@@H](C5C3N4C)OC(=O)C7=CC=CC=C7)C(=C)C6)OC(=O)C)O)OC(=O)C)OC(=O)C8=CC=CC=C8
InChI InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35-,36?,39-,40?,41?/m0/s1
InChI Key XDDAEJYWWRYPIF-LFWGBXPDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H43NO12
Molecular Weight 741.80 g/mol
Exact Mass 741.27852581 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6R,7S,13R)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-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 + 0.9024 90.24%
Caco-2 - 0.8389 83.89%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4831 48.31%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9769 97.69%
P-glycoprotein inhibitior + 0.8565 85.65%
P-glycoprotein substrate + 0.5937 59.37%
CYP3A4 substrate + 0.6847 68.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7305 73.05%
CYP3A4 inhibition - 0.5498 54.98%
CYP2C9 inhibition - 0.7934 79.34%
CYP2C19 inhibition - 0.7048 70.48%
CYP2D6 inhibition - 0.8814 88.14%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.6182 61.82%
CYP inhibitory promiscuity - 0.7616 76.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4071 40.71%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6859 68.59%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6578 65.78%
Acute Oral Toxicity (c) III 0.5173 51.73%
Estrogen receptor binding + 0.7702 77.02%
Androgen receptor binding + 0.6908 69.08%
Thyroid receptor binding + 0.6358 63.58%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.7740 77.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9633 96.33%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.60% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.33% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.55% 94.08%
CHEMBL240 Q12809 HERG 91.85% 89.76%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.92% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.60% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.48% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.41% 91.19%
CHEMBL5028 O14672 ADAM10 86.33% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 85.13% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.68% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.90% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.87% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.57% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.66% 90.00%

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.
Aconitum carmichaelii
Delphinium ajacis

Cross-Links

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PubChem 24893021
NPASS NPC57866