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2-(Hydroxymethyl)-6-[[1,6,10-trihydroxy-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-9-yl]oxy]oxane-3,4,5-triol

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 f258c4a0-ee93-4b24-8880-ac479a74cc76
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[[1,6,10-trihydroxy-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-9-yl]oxy]oxane-3,4,5-triol
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)O)C)O)C)C)CO)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)O)C)O)C)C)CO)O
InChI InChI=1S/C36H60O10/c1-17(2)19-12-21(40)29-35(7)9-8-18-25(34(35,6)10-11-36(19,29)16-38)20(39)13-24-32(3,4)30(22(41)14-33(18,24)5)46-31-28(44)27(43)26(42)23(15-37)45-31/h8,17,19-31,37-44H,9-16H2,1-7H3
InChI Key XUXNHHRCNAWIND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[1,6,10-trihydroxy-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-9-yl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7987 79.87%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7597 75.97%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior - 0.2190 21.90%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9251 92.51%
P-glycoprotein inhibitior + 0.6796 67.96%
P-glycoprotein substrate + 0.5150 51.50%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9275 92.75%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8660 86.60%
CYP2C8 inhibition + 0.6130 61.30%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.5940 59.40%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.7192 71.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7530 75.30%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7761 77.61%
skin sensitisation - 0.8964 89.64%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7108 71.08%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.6430 64.30%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding - 0.5375 53.75%
Glucocorticoid receptor binding + 0.5707 57.07%
Aromatase binding + 0.6402 64.02%
PPAR gamma + 0.6487 64.87%
Honey bee toxicity - 0.6654 66.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9368 93.68%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.47% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.06% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.25% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.91% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.84% 95.93%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.38% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.53% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.19% 95.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.57% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.73% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 82.47% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.11% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.66% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.38% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.27% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.73% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.11% 95.89%

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 162965427
LOTUS LTS0116965
wikiData Q105342693