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[(3R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methyl acetate

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 1084e583-a607-4e7e-bd5d-650590755723
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methyl acetate
SMILES (Canonical) CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)COC(=O)C)C
SMILES (Isomeric) CC1=CCC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)COC(=O)C)C
InChI InChI=1S/C32H52O2/c1-21(2)24-12-13-25-29(24,6)16-17-31(8)27-14-15-28(5)22(3)10-9-11-26(28)32(27,20-34-23(4)33)19-18-30(25,31)7/h10,21,24-27H,9,11-20H2,1-8H3/t24-,25-,26-,27+,28-,29-,30+,31-,32-/m1/s1
InChI Key MGUOZXZEVZTKBI-MIFSCLJUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.60
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,5aR,5bS,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methyl acetate

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 - 0.5384 53.84%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5766 57.66%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.9054 90.54%
OATP1B3 inhibitior - 0.3986 39.86%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.5786 57.86%
P-glycoprotein substrate - 0.7105 71.05%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.9145 91.45%
CYP2C9 inhibition - 0.7033 70.33%
CYP2C19 inhibition + 0.5911 59.11%
CYP2D6 inhibition - 0.8950 89.50%
CYP1A2 inhibition - 0.8107 81.07%
CYP2C8 inhibition - 0.5965 59.65%
CYP inhibitory promiscuity + 0.6400 64.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4736 47.36%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.8680 86.80%
Skin irritation - 0.6611 66.11%
Skin corrosion - 0.9866 98.66%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6812 68.12%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5737 57.37%
skin sensitisation + 0.5634 56.34%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7957 79.57%
Acute Oral Toxicity (c) III 0.7402 74.02%
Estrogen receptor binding + 0.8028 80.28%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding + 0.5785 57.85%
Glucocorticoid receptor binding + 0.7551 75.51%
Aromatase binding + 0.6952 69.52%
PPAR gamma + 0.6707 67.07%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6505 65.05%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.34% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.95% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.56% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.83% 91.65%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.63% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.56% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.20% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.15% 95.89%
CHEMBL5028 O14672 ADAM10 86.08% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.36% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.23% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.46% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.39% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.06% 93.56%

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.
Adiantum monochlamys

Cross-Links

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PubChem 163081700
LOTUS LTS0188558
wikiData Q105163584