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[9-Hydroxy-5a,10b-dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] hydrogen sulfate

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 a105f42f-aaff-401d-8eaa-7a06cd407bff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [9-hydroxy-5a,10b-dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] hydrogen sulfate
SMILES (Canonical) CC1(CCCC2(C1CCC3(C(O2)CCC3(C)C4CCC5(C4CCC6(C5CC7=C(C=CC(=C76)OS(=O)(=O)O)O)C)C)C)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3(C(O2)CCC3(C)C4CCC5(C4CCC6(C5CC7=C(C=CC(=C76)OS(=O)(=O)O)O)C)C)C)C)C
InChI InChI=1S/C36H54O6S/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(41-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(30(22)33)42-43(38,39)40/h9-10,23-24,27-29,37H,8,11-21H2,1-7H3,(H,38,39,40)
InChI Key SBSIVJLISKXNGA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H54O6S
Molecular Weight 614.90 g/mol
Exact Mass 614.36411061 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.40
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 [9-Hydroxy-5a,10b-dimethyl-3-(1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl)-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7886 78.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5159 51.59%
OATP2B1 inhibitior - 0.5623 56.23%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8960 89.60%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate - 0.6226 62.26%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7179 71.79%
CYP3A4 inhibition - 0.8158 81.58%
CYP2C9 inhibition - 0.8039 80.39%
CYP2C19 inhibition - 0.7342 73.42%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition - 0.7499 74.99%
CYP2C8 inhibition + 0.7568 75.68%
CYP inhibitory promiscuity - 0.7007 70.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6169 61.69%
Eye corrosion - 0.9648 96.48%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.7364 73.64%
Skin corrosion - 0.8651 86.51%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6971 69.71%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8175 81.75%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7333 73.33%
Acute Oral Toxicity (c) III 0.6069 60.69%
Estrogen receptor binding + 0.6931 69.31%
Androgen receptor binding + 0.7782 77.82%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.7758 77.58%
PPAR gamma + 0.7192 71.92%
Honey bee toxicity - 0.7611 76.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5750 57.50%
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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.63% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.82% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.60% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.89% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.51% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.31% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.09% 91.49%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.35% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.40% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.65% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.39% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.21% 92.94%
CHEMBL2581 P07339 Cathepsin D 85.78% 98.95%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.69% 99.18%
CHEMBL259 P32245 Melanocortin receptor 4 84.08% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 83.81% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 82.93% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.51% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.50% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.38% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 81.08% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.86% 82.69%

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 73657377
LOTUS LTS0013756
wikiData Q105249669