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(1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol

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 70ada11a-10fb-4aae-b496-e4830a364298
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O7/c1-25(2)19-13-23-30(37-23)20(27(19,5)14-18(32)24(25)35)12-22(34)29(7)17(10-11-28(29,30)6)16(15-31)8-9-21(33)26(3,4)36/h12,16-19,21-24,31-36H,8-11,13-15H2,1-7H3/t16-,17+,18+,19-,21+,22-,23-,24-,27-,28+,29-,30+/m0/s1
InChI Key ZYYDWVOQLORFKO-XJZLRMNFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O7
Molecular Weight 522.70 g/mol
Exact Mass 522.35565393 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,5R,7R,8R,10S,13S,14R,15R,18R)-6,6,10,14,18-pentamethyl-15-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-7,8,13-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9767 97.67%
Caco-2 - 0.6872 68.72%
Blood Brain Barrier + 0.5135 51.35%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6819 68.19%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9566 95.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6083 60.83%
BSEP inhibitior - 0.7911 79.11%
P-glycoprotein inhibitior - 0.5308 53.08%
P-glycoprotein substrate + 0.6862 68.62%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate - 0.7865 78.65%
CYP2D6 substrate - 0.7823 78.23%
CYP3A4 inhibition - 0.7670 76.70%
CYP2C9 inhibition - 0.6871 68.71%
CYP2C19 inhibition - 0.8144 81.44%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity - 0.8707 87.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.5863 58.63%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.7064 70.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3890 38.90%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6288 62.88%
skin sensitisation - 0.8194 81.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4543 45.43%
Acute Oral Toxicity (c) III 0.6101 61.01%
Estrogen receptor binding + 0.6593 65.93%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding + 0.5794 57.94%
Glucocorticoid receptor binding + 0.6479 64.79%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.5931 59.31%
Honey bee toxicity - 0.7558 75.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9643 96.43%

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 98.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.54% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.67% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.31% 98.05%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.13% 94.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.11% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 90.83% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 89.29% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.24% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.62% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.67% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.06% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.00% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.90% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.51% 94.78%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.47% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.59% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.27% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.01% 93.56%

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.
There are no matching plants.

Cross-Links

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PubChem 71712505
LOTUS LTS0110419
wikiData Q105386544