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[(1S,2S,6S,7R,8S,9R,10S,11S,14S,15R,18R,20S)-11-formyl-10,20-dihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-9-yl] acetate

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 223c027a-8cbc-4728-aaaa-62a9574ac77e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,2S,6S,7R,8S,9R,10S,11S,14S,15R,18R,20S)-11-formyl-10,20-dihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-9-yl] acetate
SMILES (Canonical) CC1C(C2C3=CCC4C(C3(CCC2(C(C1OC(=O)C)O)C=O)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C
InChI InChI=1S/C32H48O6/c1-18-19(2)25(38-20(3)34)26(35)30(16-33)13-12-28(6)21(24(18)30)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-31(22,23)17-37-32/h8,16,18-19,22-26,35-36H,9-15,17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30-,31+,32-/m0/s1
InChI Key BUWLDTBBLCMHLK-UQJMOKCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,6S,7R,8S,9R,10S,11S,14S,15R,18R,20S)-11-formyl-10,20-dihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-en-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9711 97.11%
Caco-2 - 0.7129 71.29%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8933 89.33%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.8818 88.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5183 51.83%
BSEP inhibitior + 0.9034 90.34%
P-glycoprotein inhibitior - 0.4371 43.71%
P-glycoprotein substrate - 0.5682 56.82%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.7805 78.05%
CYP2C9 inhibition - 0.8256 82.56%
CYP2C19 inhibition - 0.8996 89.96%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.6816 68.16%
CYP2C8 inhibition + 0.6263 62.63%
CYP inhibitory promiscuity - 0.9575 95.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6309 63.09%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9384 93.84%
Skin irritation + 0.5073 50.73%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6608 66.08%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6970 69.70%
Acute Oral Toxicity (c) III 0.5301 53.01%
Estrogen receptor binding + 0.7063 70.63%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.5765 57.65%
Glucocorticoid receptor binding + 0.7832 78.32%
Aromatase binding + 0.7401 74.01%
PPAR gamma + 0.6098 60.98%
Honey bee toxicity - 0.7888 78.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9851 98.51%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.01% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.72% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 89.06% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.50% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.35% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.38% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.96% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.42% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.40% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.38% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.29% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.56% 100.00%
CHEMBL5028 O14672 ADAM10 82.02% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.66% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.84% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.84% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.76% 97.47%

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.
Varronia multispicata

Cross-Links

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PubChem 101109197
LOTUS LTS0050580
wikiData Q104946364