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[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate

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 a7727af9-aede-4eca-8c0b-e37011840df6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC=O)C)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC=O)C)C)C)C
InChI InChI=1S/C31H50O2/c1-20(2)21-9-12-25-29(21,6)17-18-30(7)23-10-11-24-27(3,4)26(33-19-32)14-15-28(24,5)22(23)13-16-31(25,30)8/h19-21,24-26H,9-18H2,1-8H3/t21-,24+,25-,26+,28-,29-,30-,31+/m1/s1
InChI Key VXVDNBNZPUUQSN-GWPCIUQKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.35
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate

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 + 0.5249 52.49%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6935 69.35%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.7941 79.41%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8311 83.11%
P-glycoprotein inhibitior + 0.5987 59.87%
P-glycoprotein substrate - 0.7609 76.09%
CYP3A4 substrate + 0.6587 65.87%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8857 88.57%
CYP2C19 inhibition + 0.7514 75.14%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.5062 50.62%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Warning 0.4822 48.22%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9241 92.41%
Skin irritation + 0.5884 58.84%
Skin corrosion - 0.9830 98.30%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7028 70.28%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation + 0.6416 64.16%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5924 59.24%
Acute Oral Toxicity (c) III 0.8233 82.33%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.7049 70.49%
Glucocorticoid receptor binding + 0.8220 82.20%
Aromatase binding + 0.7330 73.30%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.5689 56.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.46% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.80% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.70% 99.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.62% 82.69%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.89% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.82% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.48% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 87.78% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.54% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.39% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.68% 94.78%
CHEMBL1951 P21397 Monoamine oxidase A 83.67% 91.49%
CHEMBL3524 P56524 Histone deacetylase 4 83.35% 92.97%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.17% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.75% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.67% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.65% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.39% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.37% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.05% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.34% 93.00%

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.
Sedum sexangulare

Cross-Links

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PubChem 101663342
LOTUS LTS0219586
wikiData Q105298783