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[10-Acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-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 7dbb22d6-a6f0-4cd9-94aa-aa948842c0e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [10-acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O
SMILES (Isomeric) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O
InChI InChI=1S/C40H64O12/c1-19(2)23-14-25(45)33-39(9)11-10-22-29(38(39,8)12-13-40(23,33)18-49-20(3)42)24(44)15-28-36(5,6)34(26(50-21(4)43)16-37(22,28)7)52-35-32(48)31(47)30(46)27(17-41)51-35/h10,19,23-35,41,44-48H,11-18H2,1-9H3
InChI Key UNDSIFLKCVSVCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O12
Molecular Weight 736.90 g/mol
Exact Mass 736.43977747 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-Acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-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 + 0.8372 83.72%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8661 86.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior - 0.2169 21.69%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.6342 63.42%
P-glycoprotein inhibitior + 0.7819 78.19%
P-glycoprotein substrate + 0.5968 59.68%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8566 85.66%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.9053 90.53%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8692 86.92%
CYP2C8 inhibition + 0.6565 65.65%
CYP inhibitory promiscuity - 0.9479 94.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6713 67.13%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.5261 52.61%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.5792 57.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7801 78.01%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7334 73.34%
skin sensitisation - 0.9129 91.29%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6647 66.47%
Acute Oral Toxicity (c) III 0.7210 72.10%
Estrogen receptor binding + 0.7047 70.47%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding - 0.5830 58.30%
Glucocorticoid receptor binding + 0.7323 73.23%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.6383 63.83%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.9686 96.86%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.15% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.50% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.09% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.89% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 88.12% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.32% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.94% 89.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.63% 82.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.87% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.77% 95.50%
CHEMBL5028 O14672 ADAM10 83.95% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.65% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.48% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 83.48% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.99% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.19% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.34% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.13% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.33% 94.08%

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.
Rubia yunnanensis

Cross-Links

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PubChem 163035828
LOTUS LTS0240907
wikiData Q105275927