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(1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one

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 f9f80ecc-e54f-4cf2-83e7-31812774f460
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one
SMILES (Canonical) CC1=CCC23CCC4C(CCCC45CC26C1CC7C6(O5)C(=C(C3=O)C(C)C)OC7(C)C)(C)C
SMILES (Isomeric) CC1=CC[C@]23CCC4[C@]5(CCCC4(C)C)C[C@]26C1C[C@H]7[C@]6(O5)C(=C(C3=O)C(C)C)OC7(C)C
InChI InChI=1S/C30H42O3/c1-17(2)22-23(31)27-13-9-18(3)19-15-21-26(6,7)32-24(22)30(21)29(19,27)16-28(33-30)12-8-11-25(4,5)20(28)10-14-27/h9,17,19-21H,8,10-16H2,1-7H3/t19?,20?,21-,27-,28+,29+,30+/m1/s1
InChI Key DVCBBGWACDEUAQ-IXQQZYDCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O3
Molecular Weight 450.70 g/mol
Exact Mass 450.31339520 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6571 65.71%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6971 69.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9793 97.93%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8258 82.58%
P-glycoprotein inhibitior + 0.6077 60.77%
P-glycoprotein substrate - 0.5832 58.32%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition - 0.8718 87.18%
CYP2C9 inhibition - 0.8498 84.98%
CYP2C19 inhibition - 0.7671 76.71%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.5138 51.38%
CYP inhibitory promiscuity - 0.7821 78.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4605 46.05%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8768 87.68%
Skin irritation - 0.5480 54.80%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5177 51.77%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5897 58.97%
skin sensitisation - 0.6603 66.03%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5291 52.91%
Estrogen receptor binding + 0.8584 85.84%
Androgen receptor binding + 0.7526 75.26%
Thyroid receptor binding + 0.6587 65.87%
Glucocorticoid receptor binding + 0.8464 84.64%
Aromatase binding + 0.7210 72.10%
PPAR gamma + 0.7574 75.74%
Honey bee toxicity - 0.8346 83.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9877 98.77%

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 99.26% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.73% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.14% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.10% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.66% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.39% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.97% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.91% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 86.77% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.62% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.44% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.33% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.82% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.63% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.76% 93.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.71% 86.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.56% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.54% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.86% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.50% 96.61%

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 101629488
LOTUS LTS0151411
wikiData Q104989839