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[1-(12,13-Dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] 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 7d17cc98-e062-429d-8c25-1ddb04ed0450
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [1-(12,13-dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate
SMILES (Canonical) CC1CC(OC2(C1C3(CCC4=C(C3(C2O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)O)C(C(C)(C)O)OC(=O)C
SMILES (Isomeric) CC1CC(OC2(C1C3(CCC4=C(C3(C2O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)O)C(C(C)(C)O)OC(=O)C
InChI InChI=1S/C32H50O7/c1-17-15-21(25(28(5,6)35)37-18(2)33)38-32(36)24(17)29(7)13-11-19-16-31-14-12-23(39-31)27(3,4)22(31)10-9-20(19)30(29,8)26(32)34/h17,21-26,34-36H,9-16H2,1-8H3
InChI Key MRPSSAZAIPQONH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-(12,13-Dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9503 95.03%
Caco-2 - 0.7304 73.04%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8012 80.12%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8385 83.85%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5727 57.27%
P-glycoprotein inhibitior + 0.6274 62.74%
P-glycoprotein substrate + 0.5768 57.68%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.8678 86.78%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.8143 81.43%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.5673 56.73%
CYP2C8 inhibition + 0.6796 67.96%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4644 46.44%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9199 91.99%
Skin irritation + 0.5173 51.73%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5362 53.62%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6958 69.58%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5961 59.61%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.6324 63.24%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding + 0.6886 68.86%
Aromatase binding + 0.7358 73.58%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.6707 67.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9900 99.00%

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 98.64% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.61% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.00% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.42% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.20% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.23% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.06% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.69% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.64% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 86.08% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.97% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.94% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.93% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.91% 97.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.64% 89.34%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.89% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.21% 95.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.00% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.05% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.18% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.98% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%

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.
Actaea heracleifolia

Cross-Links

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PubChem 73999265
LOTUS LTS0247024
wikiData Q105170805