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[6-hydroxy-17-[2-hydroxy-6-methyl-7-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 07b6ce1a-7833-458a-8dc4-319e2f7e2522
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-hydroxy-17-[2-hydroxy-6-methyl-7-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CC(C4C3(CCC(C4(C)C)OC(=O)C)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)OC(=O)C)C)O)C)C)O)COC5C(C(C(C(O5)OC)O)O)O
InChI InChI=1S/C38H64O10/c1-21(20-46-33-30(43)28(41)29(42)32(45-9)48-33)11-10-16-38(8,44)24-14-18-36(6)23(24)12-13-26-35(5)17-15-27(47-22(2)39)34(3,4)31(35)25(40)19-37(26,36)7/h11,23-33,40-44H,10,12-20H2,1-9H3
InChI Key WUKFJZAEWTURTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O10
Molecular Weight 680.90 g/mol
Exact Mass 680.44994823 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-hydroxy-17-[2-hydroxy-6-methyl-7-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 + 0.8857 88.57%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8135 81.35%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.8821 88.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8042 80.42%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior + 0.7861 78.61%
P-glycoprotein substrate - 0.5471 54.71%
CYP3A4 substrate + 0.7459 74.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition - 0.9108 91.08%
CYP2C9 inhibition - 0.7640 76.40%
CYP2C19 inhibition - 0.8359 83.59%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.8002 80.02%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity - 0.9171 91.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7117 71.17%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.5427 54.27%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8088 80.88%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6731 67.31%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8017 80.17%
Acute Oral Toxicity (c) I 0.4730 47.30%
Estrogen receptor binding + 0.7197 71.97%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding - 0.5678 56.78%
Glucocorticoid receptor binding + 0.6859 68.59%
Aromatase binding + 0.7174 71.74%
PPAR gamma + 0.7081 70.81%
Honey bee toxicity - 0.6112 61.12%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9584 95.84%

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 98.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.23% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.67% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.50% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.31% 95.89%
CHEMBL204 P00734 Thrombin 89.40% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.11% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.38% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.09% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.30% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.63% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.46% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.67% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.27% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.89% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.37% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.54% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.50% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.22% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.54% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.28% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.01% 89.05%

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 162945527
LOTUS LTS0076842
wikiData Q105313113