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(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

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 404efefe-d776-4041-acc1-95132ed00a9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C6(CO6)C)C)C)C)C
SMILES (Isomeric) C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)[C@]6(CO6)C
InChI InChI=1S/C30H50O2/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)31)9-8-19-24-20(30(7)18-32-30)10-13-26(24,3)16-17-28(19,29)5/h19-24,31H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29-,30-/m1/s1
InChI Key VSPYYMPPGGHPKR-VAURRCOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.24
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.4909 49.09%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6475 64.75%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.9275 92.75%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7000 70.00%
P-glycoprotein inhibitior - 0.7352 73.52%
P-glycoprotein substrate - 0.8363 83.63%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6896 68.96%
CYP3A4 inhibition - 0.8410 84.10%
CYP2C9 inhibition - 0.5239 52.39%
CYP2C19 inhibition - 0.6041 60.41%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.6594 65.94%
CYP2C8 inhibition - 0.6143 61.43%
CYP inhibitory promiscuity - 0.8998 89.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8922 89.22%
Skin irritation - 0.6890 68.90%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4393 43.93%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8209 82.09%
skin sensitisation - 0.7305 73.05%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6010 60.10%
Acute Oral Toxicity (c) III 0.5965 59.65%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.6405 64.05%
Glucocorticoid receptor binding + 0.8545 85.45%
Aromatase binding + 0.7120 71.20%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6520 65.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9004 90.04%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.27% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.50% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 90.13% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.71% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.78% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.19% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.51% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.33% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.76% 97.25%
CHEMBL3983 P33981 Dual specificity protein kinase TTK 84.64% 98.99%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.55% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.31% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.80% 89.05%
CHEMBL2581 P07339 Cathepsin D 82.97% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.79% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.47% 91.11%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.37% 98.99%
CHEMBL2996 Q05655 Protein kinase C delta 80.97% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 80.95% 95.38%

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 102067267
LOTUS LTS0162121
wikiData Q105292431