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[(1R,2R,3R,4S,5R,7R,8S,9R,11R,12S,14R,17S,18R)-4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-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 2d54cbb4-d7fb-47dc-b0ca-8d640c104368
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5R,7R,8S,9R,11R,12S,14R,17S,18R)-4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
SMILES (Canonical) CC(=O)OC1C(CC(C2C13C4C(C5C(=C)CC46C(C3N(C2C6OC(=O)C)C)C5=O)O)(C)C=O)OC(=O)C7=CC=CC=C7
SMILES (Isomeric) CC(=O)O[C@@H]1[C@@H](C[C@@]([C@@H]2[C@]13[C@@H]4[C@H]([C@H]5C(=C)C[C@]46[C@@H]([C@H]3N([C@H]2[C@H]6OC(=O)C)C)C5=O)O)(C)C=O)OC(=O)C7=CC=CC=C7
InChI InChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3/t18-,19+,20-,21-,23+,24-,25-,26-,27-,28-,30+,31+,32-/m1/s1
InChI Key REQUJTKBFQSUNF-SNBXAVODSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H35NO9
Molecular Weight 577.60 g/mol
Exact Mass 577.23118169 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4S,5R,7R,8S,9R,11R,12S,14R,17S,18R)-4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-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 + 0.8246 82.46%
Caco-2 - 0.8080 80.80%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4269 42.69%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8693 86.93%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.8620 86.20%
OCT2 inhibitior - 0.8544 85.44%
BSEP inhibitior + 0.8135 81.35%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.6211 62.11%
CYP3A4 substrate + 0.6955 69.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7476 74.76%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition - 0.8357 83.57%
CYP2C19 inhibition - 0.7526 75.26%
CYP2D6 inhibition - 0.8920 89.20%
CYP1A2 inhibition - 0.8099 80.99%
CYP2C8 inhibition + 0.6730 67.30%
CYP inhibitory promiscuity - 0.7922 79.22%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.3996 39.96%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7478 74.78%
Acute Oral Toxicity (c) III 0.5097 50.97%
Estrogen receptor binding + 0.7204 72.04%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.6705 67.05%
Aromatase binding + 0.5713 57.13%
PPAR gamma + 0.7467 74.67%
Honey bee toxicity - 0.7505 75.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9263 92.63%

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
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.22% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.78% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.34% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.87% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.70% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.53% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 88.12% 92.97%
CHEMBL4208 P20618 Proteasome component C5 87.88% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.15% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.27% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.18% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.06% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.03% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.05% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.99% 83.00%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.69% 95.50%

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 barbeyi

Cross-Links

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PubChem 101422143
LOTUS LTS0204160
wikiData Q104393382