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(1R,4S,9S,11S,12R)-18-ethenyl-12-hydroxy-15-(2-hydroxypropan-2-yl)-5,5-dimethyl-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione

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 1f35df4d-9c7f-4bee-ac8f-a0a979a3a57b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids
IUPAC Name (1R,4S,9S,11S,12R)-18-ethenyl-12-hydroxy-15-(2-hydroxypropan-2-yl)-5,5-dimethyl-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione
SMILES (Canonical) CC(C)C12C(C3C=C(CC4(C1=O)C35CC6(CCCC(C6CC4)(C)C)OC5(C2=O)O)C=C)C(C)(C)O
SMILES (Isomeric) CC(C)C12C(C3C=C(C[C@@]4(C1=O)[C@]35C[C@]6(CCCC([C@@H]6CC4)(C)C)O[C@]5(C2=O)O)C=C)C(C)(C)O
InChI InChI=1S/C30H42O5/c1-8-18-14-19-21(25(6,7)33)29(17(2)3)22(31)26(15-18)13-10-20-24(4,5)11-9-12-27(20)16-28(19,26)30(34,35-27)23(29)32/h8,14,17,19-21,33-34H,1,9-13,15-16H2,2-7H3/t19?,20-,21?,26-,27-,28-,29?,30-/m0/s1
InChI Key MHIJTGZNQRDVQJ-NQXQEPJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O5
Molecular Weight 482.60 g/mol
Exact Mass 482.30322444 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,9S,11S,12R)-18-ethenyl-12-hydroxy-15-(2-hydroxypropan-2-yl)-5,5-dimethyl-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.6043 60.43%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7472 74.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8305 83.05%
OATP1B3 inhibitior - 0.3005 30.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5147 51.47%
BSEP inhibitior - 0.4858 48.58%
P-glycoprotein inhibitior - 0.5320 53.20%
P-glycoprotein substrate - 0.5944 59.44%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.7945 79.45%
CYP2D6 substrate - 0.8308 83.08%
CYP3A4 inhibition - 0.7030 70.30%
CYP2C9 inhibition - 0.7403 74.03%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.6049 60.49%
CYP2C8 inhibition + 0.4783 47.83%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9435 94.35%
Skin irritation + 0.5639 56.39%
Skin corrosion - 0.8987 89.87%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6715 67.15%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5018 50.18%
skin sensitisation - 0.7491 74.91%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5550 55.50%
Acute Oral Toxicity (c) III 0.3243 32.43%
Estrogen receptor binding + 0.6720 67.20%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.5906 59.06%
Glucocorticoid receptor binding + 0.7367 73.67%
Aromatase binding + 0.7303 73.03%
PPAR gamma + 0.5722 57.22%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.91% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.53% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.24% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 90.27% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.30% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.35% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 86.59% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.42% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.37% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.03% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.85% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.70% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.40% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.18% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL1871 P10275 Androgen Receptor 81.04% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.37% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.20% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.12% 90.08%

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.
Salvia bucharica

Cross-Links

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PubChem 10743410
LOTUS LTS0220477
wikiData Q105163826