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[6,9-Dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] 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 256ce017-ad45-4829-a144-02a10d248fb5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] acetate
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)CO)OC(=O)C
SMILES (Isomeric) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)CO)OC(=O)C
InChI InChI=1S/C32H52O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3
InChI Key IPFJEJXCPFOYQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O5
Molecular Weight 516.80 g/mol
Exact Mass 516.38147475 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,9-Dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.6808 68.08%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8834 88.34%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior - 0.2329 23.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5161 51.61%
BSEP inhibitior + 0.6138 61.38%
P-glycoprotein inhibitior - 0.5888 58.88%
P-glycoprotein substrate - 0.5356 53.56%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.8339 83.39%
CYP2C19 inhibition - 0.9439 94.39%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8982 89.82%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9447 94.47%
Skin irritation + 0.5647 56.47%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.6544 65.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6446 64.46%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6598 65.98%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7738 77.38%
Acute Oral Toxicity (c) III 0.7626 76.26%
Estrogen receptor binding + 0.5920 59.20%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.6957 69.57%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.5780 57.80%
Honey bee toxicity - 0.7306 73.06%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9937 99.37%

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 97.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.48% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.19% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.72% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.86% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.76% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.13% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.35% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.42% 90.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.35% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.46% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 82.48% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.34% 89.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.90% 97.28%
CHEMBL5028 O14672 ADAM10 80.79% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.78% 94.62%

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 76389066
LOTUS LTS0001318
wikiData Q105117213