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2-[6-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoxy]-6-methoxyoxane-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 86fc4c72-0f9f-4b0b-809e-29b35dc2d971
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoxy]-6-methoxyoxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O
InChI InChI=1S/C36H62O9/c1-20(19-44-31-28(41)26(39)27(40)30(43-8)45-31)10-9-15-36(7,42)22-13-17-34(5)21(22)11-12-24-33(4)16-14-25(38)32(2,3)29(33)23(37)18-35(24,34)6/h10,21-31,37-42H,9,11-19H2,1-8H3
InChI Key URKGYWTUTCDDNL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O9
Molecular Weight 638.90 g/mol
Exact Mass 638.43938355 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methylhept-2-enoxy]-6-methoxyoxane-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 + 0.8372 83.72%
Caco-2 - 0.8488 84.88%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7337 73.37%
OATP2B1 inhibitior - 0.5786 57.86%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9033 90.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7792 77.92%
BSEP inhibitior + 0.5939 59.39%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate - 0.5624 56.24%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.7878 78.78%
CYP2D6 substrate - 0.8346 83.46%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition - 0.7751 77.51%
CYP2C19 inhibition - 0.8246 82.46%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.8073 80.73%
CYP2C8 inhibition + 0.7091 70.91%
CYP inhibitory promiscuity - 0.8944 89.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7084 70.84%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.5912 59.12%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8141 81.41%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6106 61.06%
skin sensitisation - 0.8775 87.75%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8548 85.48%
Acute Oral Toxicity (c) I 0.5229 52.29%
Estrogen receptor binding + 0.6703 67.03%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding - 0.5491 54.91%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding + 0.6958 69.58%
PPAR gamma + 0.6521 65.21%
Honey bee toxicity - 0.6184 61.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9403 94.03%

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 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.37% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.50% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.95% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.12% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.43% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.05% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.42% 86.33%
CHEMBL2581 P07339 Cathepsin D 84.30% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.59% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.31% 97.14%
CHEMBL204 P00734 Thrombin 82.20% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 81.33% 95.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.72% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.35% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.26% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.02% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.00% 94.73%

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.
Hedera rhombea

Cross-Links

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PubChem 162896006
LOTUS LTS0042730
wikiData Q105277811