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2-[3-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]oxolane-3,4-diol

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 d6484d4e-3cf7-4fd5-a578-c631c80a514b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 2-[3-(5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]oxolane-3,4-diol
SMILES (Canonical) CC(CCC1C(C(CO1)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
SMILES (Isomeric) CC(CCC1C(C(CO1)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C
InChI InChI=1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3
InChI Key AHIYJXIRRHDLAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O3
Molecular Weight 528.80 g/mol
Exact Mass 528.45424577 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 10.10
Atomic LogP (AlogP) 8.01
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)butyl]oxolane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.7558 75.58%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7035 70.35%
OATP2B1 inhibitior - 0.5653 56.53%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7150 71.50%
BSEP inhibitior - 0.6878 68.78%
P-glycoprotein inhibitior - 0.4398 43.98%
P-glycoprotein substrate - 0.6691 66.91%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate - 0.6091 60.91%
CYP2D6 substrate - 0.7230 72.30%
CYP3A4 inhibition - 0.8760 87.60%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.9602 96.02%
CYP1A2 inhibition - 0.8148 81.48%
CYP2C8 inhibition - 0.5986 59.86%
CYP inhibitory promiscuity - 0.9162 91.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6067 60.67%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.6689 66.89%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6633 66.33%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7088 70.88%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9596 95.96%
Acute Oral Toxicity (c) III 0.5072 50.72%
Estrogen receptor binding + 0.6102 61.02%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding - 0.5138 51.38%
Glucocorticoid receptor binding + 0.6561 65.61%
Aromatase binding + 0.5971 59.71%
PPAR gamma + 0.5562 55.62%
Honey bee toxicity - 0.7664 76.64%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9120 91.20%

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 98.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.19% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 91.67% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.27% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.24% 92.98%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.74% 85.31%
CHEMBL204 P00734 Thrombin 87.64% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 86.46% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 86.34% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.22% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.71% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.55% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 85.30% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 83.62% 94.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.42% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.37% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.17% 96.38%

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 73805994
LOTUS LTS0266684
wikiData Q104912262